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ACROSORGANICS-ZINC00132448

 MMsINC code: MMs00004385
Type: Ionized
Formula: C11H15ClNO+
SMILES:   Clc1ccc(cc1)C1(O)CC[NH2+]CC1
InChI:   InChI=1/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.7 g/mol  logS: -2.18512  SlogP: 1.1963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114602  Sterimol/B1: 2.42718  Sterimol/B2: 3.18088  Sterimol/B3: 3.54123
  Sterimol/B4: 4.78983  Sterimol/L: 13.156 
 
 Surface and Volume Properties
  Accessible surface: 405.991  Positive charged surface: 265.046  Negative charged surface: 140.945  Volume: 206.25
  Hydrophobic surface: 322.365  Hydrophilic surface: 83.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00004384
ACROSORGANICS-ZINC00132448