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ACROSORGANICS-ZINC04011827

 MMsINC code: MMs00016500
Type: Neutral
Formula: C15H11NO3
SMILES:   O=C(\C=C\c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H/b10-9+

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Potential Energy
Epot(MMFF94)=82.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -4.75374  SlogP: 3.4909  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.66074e-07  Sterimol/B1: 2.09947  Sterimol/B2: 2.10003  Sterimol/B3: 3.67056
  Sterimol/B4: 4.93145  Sterimol/L: 16.4329 
 
 Surface and Volume Properties
  Accessible surface: 484.844  Positive charged surface: 194.431  Negative charged surface: 290.413  Volume: 239.25
  Hydrophobic surface: 366.542  Hydrophilic surface: 118.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00016501
ACROSORGANICS-ZINC04011827