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PUBCHEM-ZINC06491095

 MMsINC code: MMs03764743
Type: Neutral
Formula: C22H22O2
SMILES:   OC(=O)C(CCc1c2c(ccc1)c(ccc2)C)c1cc(ccc1)C
InChI:   InChI=1/C22H22O2/c1-15-6-3-9-18(14-15)21(22(23)24)13-12-17-8-5-10-19-16(2)7-4-11-20(17)19/h3-11,14,21H,12-13H2,1-2H3,(H,23,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.416 g/mol  logS: -6.46062  SlogP: 5.25761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118531  Sterimol/B1: 3.42113  Sterimol/B2: 4.15054  Sterimol/B3: 5.32384
  Sterimol/B4: 5.90637  Sterimol/L: 17.0025 
 
 Surface and Volume Properties
  Accessible surface: 591.172  Positive charged surface: 334.547  Negative charged surface: 245.591  Volume: 330.875
  Hydrophobic surface: 521.168  Hydrophilic surface: 70.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03764744
PUBCHEM-ZINC06491095