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NCID-ZINC01691038

 MMsINC code: MMs02323190
Type: Ionized
Formula: C15H23Cl2N2O2+
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC([NH3+])C(OCC)=O
InChI:   InChI=1/C15H22Cl2N2O2/c1-2-21-15(20)14(18)11-12-3-5-13(6-4-12)19(9-7-16)10-8-17/h3-6,14H,2,7-11,18H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.267 g/mol  logS: -3.28023  SlogP: 1.68667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495106  Sterimol/B1: 2.69889  Sterimol/B2: 3.70315  Sterimol/B3: 4.2655
  Sterimol/B4: 6.86503  Sterimol/L: 17.1704 
 
 Surface and Volume Properties
  Accessible surface: 614.646  Positive charged surface: 372.562  Negative charged surface: 242.083  Volume: 321.25
  Hydrophobic surface: 353.433  Hydrophilic surface: 261.213
 
 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:


MMs02323189
NCID-ZINC01691038