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NANOSIN-ZINC03900038

MMsINC code: MMs02203653

Type: Neutral
Formula: C7H14N2O5
SMILES:   O(C(C)C)C(=O)NCCOC(=O)NO
InChI:   InChI=1/C7H14N2O5/c1-5(2)14-6(10)8-3-4-13-7(11)9-12/h5,12H,3-4H2,1-2H3,(H,8,10)(H,9,11)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.198 g/mol  logS: -0.65312  SlogP: 0.2364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404849  Sterimol/B1: 2.15318  Sterimol/B2: 2.9119  Sterimol/B3: 3.30856
  Sterimol/B4: 5.85603  Sterimol/L: 14.5682 
 
 Surface and Volume Properties
  Accessible surface: 443.173  Positive charged surface: 310.936  Negative charged surface: 132.237  Volume: 185.75
  Hydrophobic surface: 200.077  Hydrophilic surface: 243.096
 
 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.