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CHEMDIV-ZINC03902378

 MMsINC code: MMs00918460
Type: Neutral
Formula: C18H19Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(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/t11-,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.262 g/mol  logS: -4.91347  SlogP: 4.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116024  Sterimol/B1: 2.85111  Sterimol/B2: 3.18729  Sterimol/B3: 3.7653
  Sterimol/B4: 7.76977  Sterimol/L: 16.1744 
 
 Surface and Volume Properties
  Accessible surface: 565.637  Positive charged surface: 267.004  Negative charged surface: 298.633  Volume: 312.125
  Hydrophobic surface: 497.521  Hydrophilic surface: 68.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00918461
CHEMDIV-ZINC03902378