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ACDBLOCKS-ZINC04203229

 MMsINC code: MMs00001922
Type: Neutral
Formula: C8H8ClNO2
SMILES:   Clc1cc(ccc1)C(N)C(O)=O
InChI:   InChI=1/C8H8ClNO2/c9-6-3-1-2-5(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)=45.2022 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: 0.223442  Sterimol/B1: 2.37259  Sterimol/B2: 3.08121  Sterimol/B3: 3.54378
  Sterimol/B4: 5.69829  Sterimol/L: 9.73727 
 
 Surface and Volume Properties
  Accessible surface: 358.909  Positive charged surface: 169.887  Negative charged surface: 189.022  Volume: 159.5
  Hydrophobic surface: 215.439  Hydrophilic surface: 143.47
 
 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


MMs00001923
ACDBLOCKS-ZINC04203229