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MICROSOURCE-ZINC03978040

MMsINC code: MMs02188658

Type: Neutral
Formula: C27H37FO6
SMILES:   FC12C(C3CC(C)C(OC(=O)CCCC)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC
12C
InChI:   InChI=1/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19+,20+,21-,24-,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=293.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.585 g/mol  logS: -5.02941  SlogP: 4.0567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10608  Sterimol/B1: 2.50947  Sterimol/B2: 4.3759  Sterimol/B3: 4.75785
  Sterimol/B4: 7.75419  Sterimol/L: 19.3054 
 
 Surface and Volume Properties
  Accessible surface: 682.424  Positive charged surface: 466.294  Negative charged surface: 216.13  Volume: 443.625
  Hydrophobic surface: 466.202  Hydrophilic surface: 216.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.