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PUBCHEM-ZINC00409077

 MMsINC code: MMs02677938
Type: Neutral
Formula: C13H18Cl2N2O
SMILES:   Clc1cc(NC(=O)NC(C(C)(C)C)C)ccc1Cl
InChI:   InChI=1/C13H18Cl2N2O/c1-8(13(2,3)4)16-12(18)17-9-5-6-10(14)11(15)7-9/h5-8H,1-4H3,(H2,16,17,18)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.206 g/mol  logS: -4.1565  SlogP: 4.5495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943912  Sterimol/B1: 1.96947  Sterimol/B2: 3.5401  Sterimol/B3: 4.39977
  Sterimol/B4: 5.68691  Sterimol/L: 15.8633 
 
 Surface and Volume Properties
  Accessible surface: 508.414  Positive charged surface: 253.516  Negative charged surface: 254.898  Volume: 267.125
  Hydrophobic surface: 392.492  Hydrophilic surface: 115.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.