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CHEMDIV-ZINC03902379

 MMsINC code: MMs00918462
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7815 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: 0.15684  Sterimol/B1: 2.29847  Sterimol/B2: 4.24394  Sterimol/B3: 5.47448
  Sterimol/B4: 5.86132  Sterimol/L: 16.2085 
 
 Surface and Volume Properties
  Accessible surface: 556.762  Positive charged surface: 262.23  Negative charged surface: 294.533  Volume: 308.875
  Hydrophobic surface: 492.834  Hydrophilic surface: 63.928
 
 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


MMs00918463
CHEMDIV-ZINC03902379