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PUBCHEM-ZINC02015697

 MMsINC code: MMs02851978
Type: Ionized
Formula: C11H15ClNO+
SMILES:   Clc1ccc(cc1)C(=O)C([NH2+]CC)C
InChI:   InChI=1/C11H14ClNO/c1-3-13-8(2)11(14)9-4-6-10(12)7-5-9/h4-8,13H,3H2,1-2H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.7 g/mol  logS: -2.82105  SlogP: 1.4945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737285  Sterimol/B1: 2.63434  Sterimol/B2: 3.42411  Sterimol/B3: 4.02959
  Sterimol/B4: 4.15758  Sterimol/L: 15.0284 
 
 Surface and Volume Properties
  Accessible surface: 439.853  Positive charged surface: 246.057  Negative charged surface: 193.796  Volume: 211
  Hydrophobic surface: 346.663  Hydrophilic surface: 93.19
 
 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:


MMs02851977
PUBCHEM-ZINC02015697