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PUBCHEM-ZINC00387404

 MMsINC code: MMs02670694
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(Cc1ccccc1)C1=CC([N+](=O)[O-])=CC2C1N(C=C2C)C(=O)C
InChI:   InChI=1/C18H18N2O4/c1-12-10-19(13(2)21)18-16(12)8-15(20(22)23)9-17(18)24-11-14-6-4-3-5-7-14/h3-10,16,18H,11H2,1-2H3/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=105.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.70037  SlogP: 3.2784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833738  Sterimol/B1: 3.42517  Sterimol/B2: 3.64628  Sterimol/B3: 4.90425
  Sterimol/B4: 6.75199  Sterimol/L: 15.4081 
 
 Surface and Volume Properties
  Accessible surface: 555.555  Positive charged surface: 301.721  Negative charged surface: 253.834  Volume: 303.75
  Hydrophobic surface: 429.784  Hydrophilic surface: 125.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.