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PUBCHEM-ZINC04532791

 MMsINC code: MMs03130401
Type: Neutral
Formula: C20H24O2
SMILES:   O(C)c1c2CCC3=C(CC=C4CC(O)CCC34C)c2ccc1
InChI:   InChI=1/C20H24O2/c1-20-11-10-14(21)12-13(20)6-7-16-15-4-3-5-19(22-2)17(15)8-9-18(16)20/h3-6,14,21H,7-12H2,1-2H3/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -3.98959  SlogP: 4.27617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954373  Sterimol/B1: 2.06645  Sterimol/B2: 4.1748  Sterimol/B3: 4.34932
  Sterimol/B4: 5.57981  Sterimol/L: 15.3619 
 
 Surface and Volume Properties
  Accessible surface: 519.507  Positive charged surface: 390.03  Negative charged surface: 129.478  Volume: 302.5
  Hydrophobic surface: 436.588  Hydrophilic surface: 82.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.