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NCID-ZINC04897354

 MMsINC code: MMs02414362
Type: Neutral
Formula: C6H9NO3
SMILES:   O=C1NC(C(O)=O)C(C1)C
InChI:   InChI=1/C6H9NO3/c1-3-2-4(8)7-5(3)6(9)10/h3,5H,2H2,1H3,(H,7,8)(H,9,10)/t3-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.19325  SlogP: -0.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258876  Sterimol/B1: 2.42443  Sterimol/B2: 2.45155  Sterimol/B3: 3.6818
  Sterimol/B4: 5.266  Sterimol/L: 9.39205 
 
 Surface and Volume Properties
  Accessible surface: 303.215  Positive charged surface: 191.251  Negative charged surface: 111.964  Volume: 126.875
  Hydrophobic surface: 123.845  Hydrophilic surface: 179.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02414363
NCID-ZINC04897354