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PUBCHEM-ZINC02135586

 MMsINC code: MMs02874922
Type: Neutral
Formula: C15H13NO3
SMILES:   OC(=O)C(=O)Cc1cc(ccc1)-c1ccccc1N
InChI:   InChI=1/C15H13NO3/c16-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-14(17)15(18)19/h1-8H,9,16H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -3.89436  SlogP: 2.13197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122786  Sterimol/B1: 2.33391  Sterimol/B2: 2.46668  Sterimol/B3: 4.58248
  Sterimol/B4: 7.05832  Sterimol/L: 14.3371 
 
 Surface and Volume Properties
  Accessible surface: 479.116  Positive charged surface: 272.166  Negative charged surface: 203.05  Volume: 242.5
  Hydrophobic surface: 302.772  Hydrophilic surface: 176.344
 
 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


MMs02874923
PUBCHEM-ZINC02135586