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ENAMINE-ZINC03294321

 MMsINC code: MMs01355009
Type: Neutral
Formula: C16H13NO5
SMILES:   O1c2c(cccc2)C(=O)C=C1C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C16H13NO5/c1-9-12(10(2)22-17-9)8-20-16(19)15-7-13(18)11-5-3-4-6-14(11)21-15/h3-7H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=62.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.282 g/mol  logS: -4.22979  SlogP: 2.76024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141814  Sterimol/B1: 2.05765  Sterimol/B2: 4.27291  Sterimol/B3: 5.3109
  Sterimol/B4: 7.18088  Sterimol/L: 14.6136 
 
 Surface and Volume Properties
  Accessible surface: 530.173  Positive charged surface: 280.967  Negative charged surface: 249.207  Volume: 269.5
  Hydrophobic surface: 419.848  Hydrophilic surface: 110.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.