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PUBCHEM-ZINC02027405

 MMsINC code: MMs02857872
Type: Neutral
Formula: C7H11NO3
SMILES:   OC(=O)C(NC(=O)C(C)=C)C
InChI:   InChI=1/C7H11NO3/c1-4(2)6(9)8-5(3)7(10)11/h5H,1H2,2-3H3,(H,8,9)(H,10,11)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.59934  SlogP: 0.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953704  Sterimol/B1: 2.32839  Sterimol/B2: 2.38006  Sterimol/B3: 3.58547
  Sterimol/B4: 4.87315  Sterimol/L: 11.4299 
 
 Surface and Volume Properties
  Accessible surface: 357.811  Positive charged surface: 207.736  Negative charged surface: 150.074  Volume: 154.5
  Hydrophobic surface: 172.814  Hydrophilic surface: 184.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02857873
PUBCHEM-ZINC02027405