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CHEMDIV-ZINC02493945

 MMsINC code: MMs00881502
Type: Neutral
Formula: C12H11NO4
SMILES:   O(CC(O)=O)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C12H11NO4/c1-13-9-5-3-2-4-8(9)10(6-11(13)14)17-7-12(15)16/h2-6H,7H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=53.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.19145  SlogP: 1.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128659  Sterimol/B1: 2.37628  Sterimol/B2: 2.51326  Sterimol/B3: 3.07257
  Sterimol/B4: 7.35651  Sterimol/L: 12.9869 
 
 Surface and Volume Properties
  Accessible surface: 427.912  Positive charged surface: 263.653  Negative charged surface: 164.258  Volume: 209
  Hydrophobic surface: 279.103  Hydrophilic surface: 148.809
 
 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


MMs00881503
CHEMDIV-ZINC02493945