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PUBCHEM-ZINC01591598

 MMsINC code: MMs02815633
Type: Neutral
Formula: C11H16N2O3
SMILES:   Oc1n(cnc1C(OC)=O)C1CCCCC1
InChI:   InChI=1/C11H16N2O3/c1-16-11(15)9-10(14)13(7-12-9)8-5-3-2-4-6-8/h7-8,14H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -1.83821  SlogP: 1.976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817878  Sterimol/B1: 3.20596  Sterimol/B2: 3.25102  Sterimol/B3: 3.50439
  Sterimol/B4: 4.04437  Sterimol/L: 14.897 
 
 Surface and Volume Properties
  Accessible surface: 440.649  Positive charged surface: 340.044  Negative charged surface: 100.605  Volume: 215.5
  Hydrophobic surface: 341.141  Hydrophilic surface: 99.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.