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NCID-ZINC04804692

 MMsINC code: MMs02408812
Type: Neutral
Formula: C16H13NO3
SMILES:   O1C(C1\C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13NO3/c18-17(19)14-9-7-13(8-10-14)16-15(20-16)11-6-12-4-2-1-3-5-12/h1-11,15-16H/b11-6-/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -4.71387  SlogP: 3.8436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0412759  Sterimol/B1: 2.50175  Sterimol/B2: 2.88614  Sterimol/B3: 3.08669
  Sterimol/B4: 6.72673  Sterimol/L: 15.7221 
 
 Surface and Volume Properties
  Accessible surface: 499.053  Positive charged surface: 244.346  Negative charged surface: 254.707  Volume: 255.625
  Hydrophobic surface: 410.999  Hydrophilic surface: 88.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.