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PUBCHEM-ZINC06093179

 MMsINC code: MMs03539394
Type: Neutral
Formula: C11H12ClNO4
SMILES:   Clc1ccc(cc1)C(C(N)C(O)=O)CC(O)=O
InChI:   InChI=1/C11H12ClNO4/c12-7-3-1-6(2-4-7)8(5-9(14)15)10(13)11(16)17/h1-4,8,10H,5,13H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=49.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.673 g/mol  logS: -1.59372  SlogP: 1.3102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261914  Sterimol/B1: 2.49487  Sterimol/B2: 4.94513  Sterimol/B3: 5.08482
  Sterimol/B4: 5.80538  Sterimol/L: 12.0835 
 
 Surface and Volume Properties
  Accessible surface: 428.749  Positive charged surface: 233.632  Negative charged surface: 195.118  Volume: 218.625
  Hydrophobic surface: 219.368  Hydrophilic surface: 209.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03539395
PUBCHEM-ZINC06093179