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NCID-ZINC05178518

 MMsINC code: MMs02445646
Type: Neutral
Formula: C9H18N2O4
SMILES:   O=C(NO)CCCCCCCC(=O)NO
InChI:   InChI=1/C9H18N2O4/c12-8(10-14)6-4-2-1-3-5-7-9(13)11-15/h14-15H,1-7H2,(H,10,12)(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -1.46748  SlogP: 0.7279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177007  Sterimol/B1: 2.37498  Sterimol/B2: 2.37605  Sterimol/B3: 2.94062
  Sterimol/B4: 2.99869  Sterimol/L: 18.9926 
 
 Surface and Volume Properties
  Accessible surface: 474.884  Positive charged surface: 334.315  Negative charged surface: 140.569  Volume: 211.625
  Hydrophobic surface: 219.194  Hydrophilic surface: 255.69
 
 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.