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CHEMBRIDGE-ZINC02578338

 MMsINC code: MMs00712497
Type: Ionized
Formula: C18H18Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(CC(=O)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C18H17Cl2NO/c1-11-17(22)10-16(12-2-6-14(19)7-3-12)21-18(11)13-4-8-15(20)9-5-13/h2-9,11,16,18,21H,10H2,1H3/p+1/t11-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.254 g/mol  logS: -4.78327  SlogP: 4.1391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167631  Sterimol/B1: 2.32753  Sterimol/B2: 3.48881  Sterimol/B3: 5.35818
  Sterimol/B4: 7.01346  Sterimol/L: 16.4935 
 
 Surface and Volume Properties
  Accessible surface: 572.829  Positive charged surface: 256.94  Negative charged surface: 315.888  Volume: 313
  Hydrophobic surface: 503.651  Hydrophilic surface: 69.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs00712496
CHEMBRIDGE-ZINC02578338