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PUBCHEM-ZINC02032128

 MMsINC code: MMs02859173
Type: Neutral
Formula: C20H16O
SMILES:   O1C2(c3c(ccc4c3cccc4)C1(c1c2cccc1)C)C
InChI:   InChI=1/C20H16O/c1-19-15-9-5-6-10-16(15)20(2,21-19)18-14-8-4-3-7-13(14)11-12-17(18)19/h3-12H,1-2H3/t19-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.347 g/mol  logS: -6.04608  SlogP: 5.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223779  Sterimol/B1: 2.49827  Sterimol/B2: 2.81647  Sterimol/B3: 5.28515
  Sterimol/B4: 6.92193  Sterimol/L: 12.8471 
 
 Surface and Volume Properties
  Accessible surface: 481.35  Positive charged surface: 260.137  Negative charged surface: 211.472  Volume: 276.125
  Hydrophobic surface: 433.104  Hydrophilic surface: 48.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.