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OAKWOOD-ZINC04298865

 MMsINC code: MMs02552430
Type: Ionized
Formula: C10H13ClNO2+
SMILES:   Clc1cc(ccc1)C([NH3+])CC(OC)=O
InChI:   InChI=1/C10H12ClNO2/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5,9H,6,12H2,1H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.37826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.672 g/mol  logS: -2.04979  SlogP: 1.2816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119059  Sterimol/B1: 2.30428  Sterimol/B2: 3.93534  Sterimol/B3: 4.4468
  Sterimol/B4: 4.61035  Sterimol/L: 13.3973 
 
 Surface and Volume Properties
  Accessible surface: 428.059  Positive charged surface: 267.671  Negative charged surface: 160.388  Volume: 198.875
  Hydrophobic surface: 339.176  Hydrophilic surface: 88.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02552429
OAKWOOD-ZINC04298865