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NCID-ZINC05080581

MMsINC code: MMs02437212

Type: Neutral
Formula: C22H29FO3
SMILES:   FC12C(C3CCC(C(=O)C)C3(CC1O)C)C=C(C1=CC(=O)CCC12C)C
InChI:   InChI=1/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h9-10,15-16,18-19,26H,5-8,11H2,1-4H3/t15-,16-,18+,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.469 g/mol  logS: -3.47028  SlogP: 4.3724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129098  Sterimol/B1: 2.27142  Sterimol/B2: 3.74244  Sterimol/B3: 4.36966
  Sterimol/B4: 7.86587  Sterimol/L: 15.4403 
 
 Surface and Volume Properties
  Accessible surface: 545.456  Positive charged surface: 360.009  Negative charged surface: 185.448  Volume: 346.125
  Hydrophobic surface: 412.917  Hydrophilic surface: 132.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.