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NCID-ZINC01647244

 MMsINC code: MMs02287767
Type: Neutral
Formula: C20H18O3
SMILES:   O=C/1c2c(C\C\1=C/c1ccc(cc1C(O)=O)C)c(cc(c2)C)C
InChI:   InChI=1/C20H18O3/c1-11-4-5-14(17(7-11)20(22)23)9-15-10-16-13(3)6-12(2)8-18(16)19(15)21/h4-9H,10H2,1-3H3,(H,22,23)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.361 g/mol  logS: -5.54813  SlogP: 4.13243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454291  Sterimol/B1: 2.77185  Sterimol/B2: 3.03203  Sterimol/B3: 3.39394
  Sterimol/B4: 6.99514  Sterimol/L: 16.2443 
 
 Surface and Volume Properties
  Accessible surface: 556.547  Positive charged surface: 327.669  Negative charged surface: 228.878  Volume: 303
  Hydrophobic surface: 428.08  Hydrophilic surface: 128.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02287768
NCID-ZINC01647244