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OAKWOOD-ZINC02528994

 MMsINC code: MMs02544793
Type: Neutral
Formula: C15H14O4
SMILES:   O(C)c1cc(OC)ccc1-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H14O4/c1-18-12-7-8-13(14(9-12)19-2)10-3-5-11(6-4-10)15(16)17/h3-9H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.273 g/mol  logS: -3.88142  SlogP: 3.069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426767  Sterimol/B1: 2.61078  Sterimol/B2: 2.64108  Sterimol/B3: 3.17926
  Sterimol/B4: 6.86186  Sterimol/L: 16.1114 
 
 Surface and Volume Properties
  Accessible surface: 492.475  Positive charged surface: 330.013  Negative charged surface: 157.676  Volume: 246.625
  Hydrophobic surface: 382.669  Hydrophilic surface: 109.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02544794
OAKWOOD-ZINC02528994