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ENAMINE-ZINC06831203

MMsINC code: MMs01701024

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-/m1/s1

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Potential Energy
Epot(MMFF94)=97.1069 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: 0.109428  Sterimol/B1: 2.35047  Sterimol/B2: 2.78796  Sterimol/B3: 6.03094
  Sterimol/B4: 6.3101  Sterimol/L: 16.284 
 
 Surface and Volume Properties
  Accessible surface: 574.477  Positive charged surface: 252.548  Negative charged surface: 321.929  Volume: 313.125
  Hydrophobic surface: 405.857  Hydrophilic surface: 168.62
 
 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


MMs01701025
ENAMINE-ZINC06831203