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NCID-ZINC00338540

 MMsINC code: MMs02214261
Type: Neutral
Formula: C10H9NO6
SMILES:   O1CCOC1c1cc2OCOc2cc1[N+](=O)[O-]
InChI:   InChI=1/C10H9NO6/c12-11(13)7-4-9-8(16-5-17-9)3-6(7)10-14-1-2-15-10/h3-4,10H,1-2,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.183 g/mol  logS: -2.41862  SlogP: 1.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542944  Sterimol/B1: 2.4168  Sterimol/B2: 2.94091  Sterimol/B3: 3.63809
  Sterimol/B4: 6.49214  Sterimol/L: 12.2002 
 
 Surface and Volume Properties
  Accessible surface: 400.592  Positive charged surface: 255.29  Negative charged surface: 145.302  Volume: 191.375
  Hydrophobic surface: 256.362  Hydrophilic surface: 144.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.