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PUBCHEM-ZINC06487110

 MMsINC code: MMs03761914
Type: Neutral
Formula: C27H44O3
SMILES:   OC1\C(=C/C=C/2\C3CCC(C(CCCC(O)(C)C)C)C3(CCC\2)C)\C(CCC1O)=C
InChI:   InChI=1/C27H44O3/c1-18-10-15-24(28)25(29)21(18)12-11-20-9-7-17-27(5)22(13-14-23(20)27)19(2)8-6-16-26(3,4)30/h11-12,19,22-25,28-30H,1,6-10,13-17H2,2-5H3/b20-11-,21-12-/t19-,22-,23-,24-,25-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -7.90125  SlogP: 5.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132683  Sterimol/B1: 2.2604  Sterimol/B2: 4.51323  Sterimol/B3: 6.80949
  Sterimol/B4: 7.16321  Sterimol/L: 18.3554 
 
 Surface and Volume Properties
  Accessible surface: 722.865  Positive charged surface: 529.521  Negative charged surface: 193.345  Volume: 444.875
  Hydrophobic surface: 510.621  Hydrophilic surface: 212.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.