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CHEMBRIDGE-ZINC02985308

 MMsINC code: MMs00745850
Type: Neutral
Formula: C18H21NO5
SMILES:   O(CCCCOc1ccccc1OCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H21NO5/c1-2-22-17-11-5-6-12-18(17)24-14-8-7-13-23-16-10-4-3-9-15(16)19(20)21/h3-6,9-12H,2,7-8,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=97.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -4.85134  SlogP: 4.2315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00842478  Sterimol/B1: 1.969  Sterimol/B2: 2.37762  Sterimol/B3: 2.38034
  Sterimol/B4: 8.83993  Sterimol/L: 18.1073 
 
 Surface and Volume Properties
  Accessible surface: 633.483  Positive charged surface: 391.033  Negative charged surface: 242.45  Volume: 316.25
  Hydrophobic surface: 523.416  Hydrophilic surface: 110.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.