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CHEMDIV-ZINC03902378

 MMsINC code: MMs00918461
Type: Ionized
Formula: C18H20Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(CC(O)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C18H19Cl2NO/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/h2-9,11,16-18,21-22H,10H2,1H3/p+1/t11-,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.27 g/mol  logS: -4.88908  SlogP: 3.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160924  Sterimol/B1: 3.33263  Sterimol/B2: 3.5888  Sterimol/B3: 4.12756
  Sterimol/B4: 8.2655  Sterimol/L: 15.9442 
 
 Surface and Volume Properties
  Accessible surface: 575.673  Positive charged surface: 287.334  Negative charged surface: 288.339  Volume: 318.5
  Hydrophobic surface: 503.395  Hydrophilic surface: 72.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00918460
CHEMDIV-ZINC03902378