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NCID-ZINC05542108

 MMsINC code: MMs02472416
Type: Neutral
Formula: C27H42O5
SMILES:   O1CC(CCC12OC1C(C2C)C(C)=C(C1)C1CCC2CC(O)CCC2(C)C1CC(O)=O)C
InChI:   InChI=1/C27H42O5/c1-15-7-10-27(31-14-15)17(3)25-16(2)21(12-23(25)32-27)20-6-5-18-11-19(28)8-9-26(18,4)22(20)13-24(29)30/h15,17-20,22-23,25,28H,5-14H2,1-4H3,(H,29,30)/t15-,17-,18-,19-,20+,22-,23+,25-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.628 g/mol  logS: -4.80937  SlogP: 5.1687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101159  Sterimol/B1: 3.28715  Sterimol/B2: 4.14583  Sterimol/B3: 4.6952
  Sterimol/B4: 6.3356  Sterimol/L: 17.2468 
 
 Surface and Volume Properties
  Accessible surface: 659.026  Positive charged surface: 480.971  Negative charged surface: 178.055  Volume: 443.25
  Hydrophobic surface: 500.026  Hydrophilic surface: 159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02472417
NCID-ZINC05542108