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IBS-ZINC01707739

 MMsINC code: MMs01771851
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)C(NC(=O)CN)CCC
InChI:   InChI=1/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.49451  SlogP: -0.6854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944612  Sterimol/B1: 2.50168  Sterimol/B2: 2.86835  Sterimol/B3: 3.0553
  Sterimol/B4: 7.115  Sterimol/L: 11.8262 
 
 Surface and Volume Properties
  Accessible surface: 387.022  Positive charged surface: 277.508  Negative charged surface: 109.513  Volume: 169
  Hydrophobic surface: 173.294  Hydrophilic surface: 213.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.