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APOLLO-ZINC00162101

 MMsINC code: MMs00046522
Type: Neutral
Formula: C10H13NO5
SMILES:   O1CCCCC1OCc1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H13NO5/c12-11(13)9-5-4-8(16-9)7-15-10-3-1-2-6-14-10/h4-5,10H,1-3,6-7H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.216 g/mol  logS: -3.13166  SlogP: 2.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782846  Sterimol/B1: 2.47274  Sterimol/B2: 2.68979  Sterimol/B3: 3.93616
  Sterimol/B4: 5.53174  Sterimol/L: 14.8051 
 
 Surface and Volume Properties
  Accessible surface: 445.838  Positive charged surface: 267.84  Negative charged surface: 177.998  Volume: 201.25
  Hydrophobic surface: 311.971  Hydrophilic surface: 133.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.