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PUBCHEM-ZINC05761147

 MMsINC code: MMs03374383
Type: Neutral
Formula: C27H44O2
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CCC(O)C(C)C)C)C3(CCC\2)C)\C(CC1)=C
InChI:   InChI=1/C27H44O2/c1-18(2)26(29)15-9-20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-8-19(22)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10-,22-11+/t20-,23+,24-,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -7.86027  SlogP: 6.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10306  Sterimol/B1: 2.99755  Sterimol/B2: 3.2538  Sterimol/B3: 6.01596
  Sterimol/B4: 9.30966  Sterimol/L: 17.87 
 
 Surface and Volume Properties
  Accessible surface: 716.052  Positive charged surface: 521.297  Negative charged surface: 194.756  Volume: 440.625
  Hydrophobic surface: 533.955  Hydrophilic surface: 182.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.