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NCID-ZINC01599985

 MMsINC code: MMs02253188
Type: Neutral
Formula: C22H20O2
SMILES:   OC(=O)CC1c2c(CCC1c1ccccc1)c1c(cc2)cccc1
InChI:   InChI=1/C22H20O2/c23-22(24)14-21-18(15-6-2-1-3-7-15)12-13-19-17-9-5-4-8-16(17)10-11-20(19)21/h1-11,18,21H,12-14H2,(H,23,24)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.4 g/mol  logS: -6.08003  SlogP: 5.12807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983268  Sterimol/B1: 3.62255  Sterimol/B2: 3.67131  Sterimol/B3: 3.91146
  Sterimol/B4: 6.20912  Sterimol/L: 16.3158 
 
 Surface and Volume Properties
  Accessible surface: 547.003  Positive charged surface: 308.433  Negative charged surface: 227.993  Volume: 313.875
  Hydrophobic surface: 463.641  Hydrophilic surface: 83.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02253189
NCID-ZINC01599985