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PUBCHEM-ZINC05497795

 MMsINC code: MMs03287137
Type: Neutral
Formula: C21H32O
SMILES:   OC(\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)C
InChI:   InChI=1/C21H32O/c1-16(9-7-10-17(2)15-19(4)22)12-13-20-18(3)11-8-14-21(20,5)6/h7,9-10,12-13,15,19,22H,8,11,14H2,1-6H3/b10-7-,13-12+,16-9+,17-15-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -7.72626  SlogP: 5.8988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152277  Sterimol/B1: 2.47489  Sterimol/B2: 4.66476  Sterimol/B3: 4.70269
  Sterimol/B4: 6.61574  Sterimol/L: 16.0511 
 
 Surface and Volume Properties
  Accessible surface: 613.797  Positive charged surface: 428.537  Negative charged surface: 185.26  Volume: 348
  Hydrophobic surface: 500.927  Hydrophilic surface: 112.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.