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PUBCHEM-ZINC05298754

 MMsINC code: MMs03235404
Type: Neutral
Formula: C9H18N2O3
SMILES:   O=C(NCC(=O)NO)CCCCCC
InChI:   InChI=1/C9H18N2O3/c1-2-3-4-5-6-8(12)10-7-9(13)11-14/h14H,2-7H2,1H3,(H,10,12)(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -2.11507  SlogP: 0.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184158  Sterimol/B1: 2.37495  Sterimol/B2: 2.37584  Sterimol/B3: 2.86986
  Sterimol/B4: 3.66109  Sterimol/L: 18.0221 
 
 Surface and Volume Properties
  Accessible surface: 463.706  Positive charged surface: 340.537  Negative charged surface: 123.168  Volume: 203.625
  Hydrophobic surface: 258.027  Hydrophilic surface: 205.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.