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PUBCHEM-ZINC03602685

 MMsINC code: MMs03019427
Type: Neutral
Formula: C12H18Cl2N2O
SMILES:   Clc1cc(cc(Cl)c1N)C(O)CNCCCC
InChI:   InChI=1/C12H18Cl2N2O/c1-2-3-4-16-7-11(17)8-5-9(13)12(15)10(14)6-8/h5-6,11,16-17H,2-4,7,15H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.195 g/mol  logS: -3.1565  SlogP: 3.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527135  Sterimol/B1: 2.84021  Sterimol/B2: 4.15096  Sterimol/B3: 4.73021
  Sterimol/B4: 4.75194  Sterimol/L: 16.6547 
 
 Surface and Volume Properties
  Accessible surface: 520.306  Positive charged surface: 304.43  Negative charged surface: 215.876  Volume: 258.75
  Hydrophobic surface: 393.412  Hydrophilic surface: 126.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03019428
PUBCHEM-ZINC03602685