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PUBCHEM-ZINC05761086

 MMsINC code: MMs03374321
Type: Neutral
Formula: C27H42O2
SMILES:   OC1C\C(=C\C=C\2/C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC/2)C)\C(=O)CC
1
InChI:   InChI=1/C27H42O2/c1-18(2)19(3)8-9-20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-15-26(22)29/h8-11,18-20,23-25,28H,6-7,12-17H2,1-5H3/b9-8+,21-10-,22-11-/t19-,20+,23+,24-,25-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.631 g/mol  logS: -9.32171  SlogP: 6.6539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0497462  Sterimol/B1: 3.16316  Sterimol/B2: 3.57626  Sterimol/B3: 4.68293
  Sterimol/B4: 6.66762  Sterimol/L: 19.7535 
 
 Surface and Volume Properties
  Accessible surface: 681.405  Positive charged surface: 500.146  Negative charged surface: 181.259  Volume: 433.25
  Hydrophobic surface: 517.546  Hydrophilic surface: 163.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.