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ASINEX-ZINC04384486

 MMsINC code: MMs00329239
Type: Neutral
Formula: C12H11NO3
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C(=O)C)c1C
InChI:   InChI=1/C12H11NO3/c1-6-9-5-8(7(2)14)3-4-10(9)13-11(6)12(15)16/h3-5,13H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.26984  SlogP: 2.37712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011955  Sterimol/B1: 2.09849  Sterimol/B2: 2.38368  Sterimol/B3: 2.51191
  Sterimol/B4: 6.59527  Sterimol/L: 13.9049 
 
 Surface and Volume Properties
  Accessible surface: 414.549  Positive charged surface: 231.056  Negative charged surface: 178.091  Volume: 203.25
  Hydrophobic surface: 253.421  Hydrophilic surface: 161.128
 
 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


MMs00329240
ASINEX-ZINC04384486