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COMGENEX-ZINC06773001

 MMsINC code: MMs01204867
Type: Ionized
Formula: C16H17Cl2N2O2-
SMILES:   Clc1cc(-n2nc(C(C)C)c(C(=O)[O-])c2C(C)C)ccc1Cl
InChI:   InChI=1/C16H18Cl2N2O2/c1-8(2)14-13(16(21)22)15(9(3)4)20(19-14)10-5-6-11(17)12(18)7-10/h5-9H,1-4H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.23 g/mol  logS: -4.67108  SlogP: 3.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142146  Sterimol/B1: 2.70682  Sterimol/B2: 4.80222  Sterimol/B3: 5.28946
  Sterimol/B4: 6.65534  Sterimol/L: 13.9489 
 
 Surface and Volume Properties
  Accessible surface: 555.792  Positive charged surface: 256.699  Negative charged surface: 299.093  Volume: 308.5
  Hydrophobic surface: 421.23  Hydrophilic surface: 134.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01204866
COMGENEX-ZINC06773001