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NCID-ZINC05884189

 MMsINC code: MMs02509619
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC1C(CO)C(NC)C(NC(=O)C)C1O
InChI:   InChI=1/C9H18N2O4/c1-4(13)11-7-6(10-2)5(3-12)8(14)9(7)15/h5-10,12,14-15H,3H2,1-2H3,(H,11,13)/t5-,6+,7-,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: 0.84504  SlogP: -2.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139048  Sterimol/B1: 2.59021  Sterimol/B2: 3.89234  Sterimol/B3: 4.68214
  Sterimol/B4: 5.17957  Sterimol/L: 12.8316 
 
 Surface and Volume Properties
  Accessible surface: 428.029  Positive charged surface: 331.271  Negative charged surface: 96.7583  Volume: 204.875
  Hydrophobic surface: 250.55  Hydrophilic surface: 177.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.