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IFLAB-ZINC04009270

 MMsINC code: MMs02007410
Type: Neutral
Formula: C15H13NO3
SMILES:   O=C1N(CCCO)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C15H13NO3/c17-9-3-8-16-14(18)11-6-1-4-10-5-2-7-12(13(10)11)15(16)19/h1-2,4-7,17H,3,8-9H2

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Potential Energy
Epot(MMFF94)=42.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -3.81184  SlogP: 1.8182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406245  Sterimol/B1: 2.44  Sterimol/B2: 3.04543  Sterimol/B3: 3.08042
  Sterimol/B4: 7.23957  Sterimol/L: 14.0749 
 
 Surface and Volume Properties
  Accessible surface: 459.462  Positive charged surface: 274.671  Negative charged surface: 173.719  Volume: 238.5
  Hydrophobic surface: 344.394  Hydrophilic surface: 115.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.