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KEYORGANICS-ZINC00169997

 MMsINC code: MMs02093315
Type: Neutral
Formula: C8H8ClNO2
SMILES:   Clc1ccc(cc1)C(N)C(O)=O
InChI:   InChI=1/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.61 g/mol  logS: -1.77993  SlogP: 1.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173279  Sterimol/B1: 2.38478  Sterimol/B2: 2.57808  Sterimol/B3: 3.8781
  Sterimol/B4: 4.68654  Sterimol/L: 10.9643 
 
 Surface and Volume Properties
  Accessible surface: 357.008  Positive charged surface: 169.243  Negative charged surface: 187.765  Volume: 158.75
  Hydrophobic surface: 215.66  Hydrophilic surface: 141.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02093316
KEYORGANICS-ZINC00169997