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CHEMBRIDGE-ZINC02987021

 MMsINC code: MMs00746399
Type: Neutral
Formula: C16H17NO6
SMILES:   O(CCOc1ccccc1[N+](=O)[O-])c1c(OC)cccc1OC
InChI:   InChI=1/C16H17NO6/c1-20-14-8-5-9-15(21-2)16(14)23-11-10-22-13-7-4-3-6-12(13)17(18)19/h3-9H,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=120.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.313 g/mol  logS: -4.17097  SlogP: 3.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360228  Sterimol/B1: 2.12049  Sterimol/B2: 2.96727  Sterimol/B3: 3.27406
  Sterimol/B4: 9.30159  Sterimol/L: 15.8287 
 
 Surface and Volume Properties
  Accessible surface: 560.784  Positive charged surface: 377.165  Negative charged surface: 183.619  Volume: 293.625
  Hydrophobic surface: 486.102  Hydrophilic surface: 74.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.