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PUBCHEM-ZINC05884184

 MMsINC code: MMs03427922
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)=69.2206 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: 0.1618  Sterimol/B1: 2.79118  Sterimol/B2: 3.73392  Sterimol/B3: 4.72891
  Sterimol/B4: 4.85994  Sterimol/L: 12.79 
 
 Surface and Volume Properties
  Accessible surface: 427.048  Positive charged surface: 336.474  Negative charged surface: 90.5744  Volume: 204.5
  Hydrophobic surface: 254.491  Hydrophilic surface: 172.557
 
 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.