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AURORAFEINCHEMIE-ZINC00163530

 MMsINC code: MMs00446069
Type: Neutral
Formula: C9H7NO4
SMILES:   OC1(O)C(=O)c2c(NC1=O)cccc2
InChI:   InChI=1/C9H7NO4/c11-7-5-3-1-2-4-6(5)10-8(12)9(7,13)14/h1-4,13-14H,(H,10,12)

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Potential Energy
Epot(MMFF94)=53.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -1.6916  SlogP: -0.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676157  Sterimol/B1: 2.74697  Sterimol/B2: 3.16127  Sterimol/B3: 3.22291
  Sterimol/B4: 4.74292  Sterimol/L: 10.7453 
 
 Surface and Volume Properties
  Accessible surface: 349.566  Positive charged surface: 175.844  Negative charged surface: 173.723  Volume: 160.375
  Hydrophobic surface: 164.366  Hydrophilic surface: 185.2
 
 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: no related molecules available.