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PUBCHEM-ZINC05821224

MMsINC code: MMs03400252

Type: Neutral
Formula: C12H18N2O3
SMILES:   Oc1ccc(cc1)C(O)CN(N=O)CCCC
InChI:   InChI=1/C12H18N2O3/c1-2-3-8-14(13-17)9-12(16)10-4-6-11(15)7-5-10/h4-7,12,15-16H,2-3,8-9H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.1024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -2.03844  SlogP: 2.3046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633299  Sterimol/B1: 2.20421  Sterimol/B2: 2.94328  Sterimol/B3: 3.92785
  Sterimol/B4: 6.50886  Sterimol/L: 15.243 
 
 Surface and Volume Properties
  Accessible surface: 482.16  Positive charged surface: 294.083  Negative charged surface: 188.077  Volume: 236.5
  Hydrophobic surface: 376.238  Hydrophilic surface: 105.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.