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CHEMDIV-ZINC02923719

 MMsINC code: MMs00891888
Type: Ionized
Formula: C12H19ClNO+
SMILES:   Clc1ccc(cc1)C[NH2+]CCCOCC
InChI:   InChI=1/C12H18ClNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.743 g/mol  logS: -2.5069  SlogP: 2.0964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605563  Sterimol/B1: 2.72396  Sterimol/B2: 3.57224  Sterimol/B3: 3.85505
  Sterimol/B4: 4.59535  Sterimol/L: 17.9957 
 
 Surface and Volume Properties
  Accessible surface: 512.287  Positive charged surface: 342.77  Negative charged surface: 169.517  Volume: 237.625
  Hydrophobic surface: 451.373  Hydrophilic surface: 60.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00891887
CHEMDIV-ZINC02923719