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PUBCHEM-ZINC03602677

 MMsINC code: MMs03019417
Type: Neutral
Formula: C12H18Cl2N2O
SMILES:   Clc1cc(cc(Cl)c1N)C(O)CNC(CC)C
InChI:   InChI=1/C12H18Cl2N2O/c1-3-7(2)16-6-11(17)8-4-9(13)12(15)10(14)5-8/h4-5,7,11,16-17H,3,6,15H2,1-2H3/t7-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.195 g/mol  logS: -2.96849  SlogP: 3.0926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689786  Sterimol/B1: 3.06975  Sterimol/B2: 3.12279  Sterimol/B3: 3.93951
  Sterimol/B4: 6.36717  Sterimol/L: 14.2567 
 
 Surface and Volume Properties
  Accessible surface: 503.422  Positive charged surface: 276.796  Negative charged surface: 226.626  Volume: 258.625
  Hydrophobic surface: 370.717  Hydrophilic surface: 132.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03019418
PUBCHEM-ZINC03602677