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PUBCHEM-ZINC02786946

 MMsINC code: MMs02926295
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C10H11NO3/c1-2-7-5-3-4-6-8(7)11-9(12)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -2.2585  SlogP: 1.27207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657055  Sterimol/B1: 2.17736  Sterimol/B2: 2.54188  Sterimol/B3: 3.45991
  Sterimol/B4: 7.50882  Sterimol/L: 11.8903 
 
 Surface and Volume Properties
  Accessible surface: 385.342  Positive charged surface: 220.272  Negative charged surface: 165.07  Volume: 183.125
  Hydrophobic surface: 224.588  Hydrophilic surface: 160.754
 
 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


MMs02926296
PUBCHEM-ZINC02786946