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OAKWOOD-ZINC02581022

 MMsINC code: MMs02547048
Type: Neutral
Formula: C15H12O3
SMILES:   OC(=O)Cc1ccccc1-c1ccc(cc1)C=O
InChI:   InChI=1/C15H12O3/c16-10-11-5-7-12(8-6-11)14-4-2-1-3-13(14)9-15(17)18/h1-8,10H,9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.258 g/mol  logS: -3.84824  SlogP: 2.79317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148746  Sterimol/B1: 3.41835  Sterimol/B2: 3.58655  Sterimol/B3: 3.768
  Sterimol/B4: 6.14716  Sterimol/L: 13.4163 
 
 Surface and Volume Properties
  Accessible surface: 451.924  Positive charged surface: 260.335  Negative charged surface: 190.198  Volume: 230.875
  Hydrophobic surface: 303.001  Hydrophilic surface: 148.923
 
 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


MMs02547049
OAKWOOD-ZINC02581022