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CHEMBRIDGE-ZINC02987053

 MMsINC code: MMs00746419
Type: Neutral
Formula: C18H21NO5
SMILES:   O(CCCCOc1ccc([N+](=O)[O-])cc1)c1cc(OCC)ccc1
InChI:   InChI=1/C18H21NO5/c1-2-22-17-6-5-7-18(14-17)24-13-4-3-12-23-16-10-8-15(9-11-16)19(20)21/h5-11,14H,2-4,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=86.7825 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: 0.00602603  Sterimol/B1: 2.37502  Sterimol/B2: 2.37824  Sterimol/B3: 2.58463
  Sterimol/B4: 6.09839  Sterimol/L: 23.4911 
 
 Surface and Volume Properties
  Accessible surface: 638.725  Positive charged surface: 376.481  Negative charged surface: 262.244  Volume: 321
  Hydrophobic surface: 514.579  Hydrophilic surface: 124.146
 
 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.