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PUBCHEM-ZINC06482442

 MMsINC code: MMs03758793
Type: Ionized
Formula: C16H21ClNO2+
SMILES:   Clc1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/p+1/t12-,13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.802 g/mol  logS: -2.9699  SlogP: 1.6622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240197  Sterimol/B1: 2.41371  Sterimol/B2: 3.34757  Sterimol/B3: 4.35348
  Sterimol/B4: 7.89182  Sterimol/L: 13.6088 
 
 Surface and Volume Properties
  Accessible surface: 501.934  Positive charged surface: 348.17  Negative charged surface: 153.764  Volume: 286.375
  Hydrophobic surface: 442.996  Hydrophilic surface: 58.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03758792
PUBCHEM-ZINC06482442