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ENAMINE-ZINC03329778

 MMsINC code: MMs01375906
Type: Neutral
Formula: C17H10ClNO4
SMILES:   Clc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H10ClNO4/c18-13-3-1-2-12(9-13)15-19-14(17(22)23-15)8-10-4-6-11(7-5-10)16(20)21/h1-9H,(H,20,21)/b14-8+

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Potential Energy
Epot(MMFF94)=85.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.723 g/mol  logS: -5.7607  SlogP: 3.3827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140152  Sterimol/B1: 2.26923  Sterimol/B2: 2.39601  Sterimol/B3: 3.21623
  Sterimol/B4: 5.746  Sterimol/L: 17.8635 
 
 Surface and Volume Properties
  Accessible surface: 544.211  Positive charged surface: 256.719  Negative charged surface: 287.492  Volume: 280.75
  Hydrophobic surface: 379.852  Hydrophilic surface: 164.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01375907
ENAMINE-ZINC03329778