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PUBCHEM-ZINC06067983

 MMsINC code: MMs03520947
Type: Neutral
Formula: C20H22O2
SMILES:   O(C)c1cc2c(c3CCC4(CC(=O)CCC4c3cc2)C)cc1
InChI:   InChI=1/C20H22O2/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(21)12-20/h3,5-7,11,19H,4,8-10,12H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.394 g/mol  logS: -5.58607  SlogP: 4.63747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871574  Sterimol/B1: 2.26517  Sterimol/B2: 2.86291  Sterimol/B3: 5.43485
  Sterimol/B4: 6.00804  Sterimol/L: 16.0618 
 
 Surface and Volume Properties
  Accessible surface: 509.465  Positive charged surface: 340.047  Negative charged surface: 160.533  Volume: 297.125
  Hydrophobic surface: 442.298  Hydrophilic surface: 67.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.