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CHEMBRIDGE-ZINC04702028

 MMsINC code: MMs00778316
Type: Neutral
Formula: C18H21NO5
SMILES:   O(CCCCOc1ccc(OCC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H21NO5/c1-2-22-15-9-11-16(12-10-15)23-13-5-6-14-24-18-8-4-3-7-17(18)19(20)21/h3-4,7-12H,2,5-6,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=91.3095 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: 0.00676191  Sterimol/B1: 2.37579  Sterimol/B2: 2.37851  Sterimol/B3: 4.14243
  Sterimol/B4: 6.06069  Sterimol/L: 21.4056 
 
 Surface and Volume Properties
  Accessible surface: 634.569  Positive charged surface: 383.612  Negative charged surface: 250.957  Volume: 320.75
  Hydrophobic surface: 521.285  Hydrophilic surface: 113.284
 
 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.