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ENAMINE-ZINC06831202

 MMsINC code: MMs01701022
Type: Neutral
Formula: C17H12Cl2N2O4
SMILES:   Clc1c(N2C(=O)C(Nc3ccc(cc3)C(O)=O)CC2=O)cccc1Cl
InChI:   InChI=1/C17H12Cl2N2O4/c18-11-2-1-3-13(15(11)19)21-14(22)8-12(16(21)23)20-10-6-4-9(5-7-10)17(24)25/h1-7,12,20H,8H2,(H,24,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=97.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.199 g/mol  logS: -4.92783  SlogP: 3.4356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106483  Sterimol/B1: 2.52078  Sterimol/B2: 3.45383  Sterimol/B3: 5.75538
  Sterimol/B4: 6.37143  Sterimol/L: 16.5304 
 
 Surface and Volume Properties
  Accessible surface: 576.65  Positive charged surface: 252.513  Negative charged surface: 324.137  Volume: 312.75
  Hydrophobic surface: 404.268  Hydrophilic surface: 172.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01701023
ENAMINE-ZINC06831202