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NCID-ZINC05120911

 MMsINC code: MMs02443117
Type: Neutral
Formula: C7H12N2O4
SMILES:   O1C2N(C)C(=O)NC(C1CO)C2O
InChI:   InChI=1/C7H12N2O4/c1-9-6-5(11)4(8-7(9)12)3(2-10)13-6/h3-6,10-11H,2H2,1H3,(H,8,12)/t3-,4+,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: 0.58569  SlogP: -1.9119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370361  Sterimol/B1: 2.5013  Sterimol/B2: 2.79152  Sterimol/B3: 4.15178
  Sterimol/B4: 6.1987  Sterimol/L: 9.4216 
 
 Surface and Volume Properties
  Accessible surface: 354.28  Positive charged surface: 275.656  Negative charged surface: 78.6241  Volume: 160.375
  Hydrophobic surface: 176.895  Hydrophilic surface: 177.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.