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CHEMBRIDGE-ZINC02578338

 MMsINC code: MMs00712496
Type: Neutral
Formula: C18H17Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(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/t11-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.246 g/mol  logS: -4.80766  SlogP: 5.1653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154185  Sterimol/B1: 2.19819  Sterimol/B2: 4.32212  Sterimol/B3: 5.48927
  Sterimol/B4: 6.2476  Sterimol/L: 16.1668 
 
 Surface and Volume Properties
  Accessible surface: 551.422  Positive charged surface: 232.981  Negative charged surface: 318.441  Volume: 306
  Hydrophobic surface: 489.011  Hydrophilic surface: 62.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00712497
CHEMBRIDGE-ZINC02578338