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NANOSIN-ZINC04420371

 MMsINC code: MMs02206535
Type: Neutral
Formula: C17H11ClN2O4
SMILES:   Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H11ClN2O4/c18-12-6-4-10(5-7-12)15-20-14(17(23)24-15)9-19-13-3-1-2-11(8-13)16(21)22/h1-9,19H,(H,21,22)/b14-9-

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Potential Energy
Epot(MMFF94)=87.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.738 g/mol  logS: -5.35035  SlogP: 3.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.38571e-07  Sterimol/B1: 2.10034  Sterimol/B2: 2.10082  Sterimol/B3: 4.13455
  Sterimol/B4: 6.48323  Sterimol/L: 18.2831 
 
 Surface and Volume Properties
  Accessible surface: 575.452  Positive charged surface: 258.84  Negative charged surface: 316.612  Volume: 294.75
  Hydrophobic surface: 383.369  Hydrophilic surface: 192.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02206536
NANOSIN-ZINC04420371