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AURORAFEINCHEMIE-ZINC04073893

 MMsINC code: MMs00466685
Type: Neutral
Formula: C27H42O
SMILES:   O=C1CCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)C=CC2=C1)C
InChI:   InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,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)=132.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.632 g/mol  logS: -10.6597  SlogP: 7.3729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498322  Sterimol/B1: 3.32273  Sterimol/B2: 3.89399  Sterimol/B3: 4.69985
  Sterimol/B4: 4.75346  Sterimol/L: 20.7174 
 
 Surface and Volume Properties
  Accessible surface: 659.411  Positive charged surface: 464.668  Negative charged surface: 194.742  Volume: 421.375
  Hydrophobic surface: 520.148  Hydrophilic surface: 139.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.