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NCID-ZINC04706540

 MMsINC code: MMs02395085
Type: Neutral
Formula: C6H12N2O4
SMILES:   O=C(NO)CCCCC(=O)NO
InChI:   InChI=1/C6H12N2O4/c9-5(7-11)3-1-2-4-6(10)8-12/h11-12H,1-4H2,(H,7,9)(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.07818  SlogP: -0.4424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228683  Sterimol/B1: 2.37495  Sterimol/B2: 2.37589  Sterimol/B3: 2.89423
  Sterimol/B4: 3.75463  Sterimol/L: 15.2504 
 
 Surface and Volume Properties
  Accessible surface: 378.772  Positive charged surface: 251.665  Negative charged surface: 127.107  Volume: 155.875
  Hydrophobic surface: 126.664  Hydrophilic surface: 252.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.