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ENAMINE-ZINC03285419

 MMsINC code: MMs01350318
Type: Ionized
Formula: C10H13ClNO2+
SMILES:   Clc1ccc(cc1)C([NH3+])CC(OC)=O
InChI:   InChI=1/C10H12ClNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/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)=9.80929 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: 0.114024  Sterimol/B1: 2.28185  Sterimol/B2: 3.39476  Sterimol/B3: 3.84697
  Sterimol/B4: 4.29856  Sterimol/L: 14.593 
 
 Surface and Volume Properties
  Accessible surface: 427.171  Positive charged surface: 266.334  Negative charged surface: 160.838  Volume: 202.25
  Hydrophobic surface: 338.555  Hydrophilic surface: 88.616
 
 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:


MMs01350317
ENAMINE-ZINC03285419