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PUBCHEM-ZINC03061108

 MMsINC code: MMs02988178
Type: Neutral
Formula: C11H10ClNO3
SMILES:   Clc1cc(ccc1)\C=C\C(=O)NCC(O)=O
InChI:   InChI=1/C11H10ClNO3/c12-9-3-1-2-8(6-9)4-5-10(14)13-7-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.658 g/mol  logS: -2.76696  SlogP: 1.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423315  Sterimol/B1: 2.37446  Sterimol/B2: 2.37564  Sterimol/B3: 3.10543
  Sterimol/B4: 5.97628  Sterimol/L: 15.4859 
 
 Surface and Volume Properties
  Accessible surface: 452.457  Positive charged surface: 211.502  Negative charged surface: 240.955  Volume: 212.625
  Hydrophobic surface: 295.052  Hydrophilic surface: 157.405
 
 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


MMs02988179
PUBCHEM-ZINC03061108