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OAKWOOD-ZINC02510914

 MMsINC code: MMs02543872
Type: Neutral
Formula: C17H13NO3
SMILES:   OC(=O)c1c2c([nH]c1C(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C17H13NO3/c1-10-6-8-11(9-7-10)16(19)15-14(17(20)21)12-4-2-3-5-13(12)18-15/h2-9,18H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -4.34383  SlogP: 3.40552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267604  Sterimol/B1: 2.81522  Sterimol/B2: 2.92874  Sterimol/B3: 3.88443
  Sterimol/B4: 6.50268  Sterimol/L: 15.3189 
 
 Surface and Volume Properties
  Accessible surface: 504.16  Positive charged surface: 255.686  Negative charged surface: 243.167  Volume: 262
  Hydrophobic surface: 374.477  Hydrophilic surface: 129.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02543873
OAKWOOD-ZINC02510914