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PUBCHEM-ZINC05160170

 MMsINC code: MMs03215918
Type: Neutral
Formula: C10H11NO3
SMILES:   O=C1C=C(C=CC1=O)CCNC(=O)C
InChI:   InChI=1/C10H11NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.48516  SlogP: 0.147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0589982  Sterimol/B1: 3.09696  Sterimol/B2: 3.47799  Sterimol/B3: 3.71844
  Sterimol/B4: 3.93121  Sterimol/L: 14.0833 
 
 Surface and Volume Properties
  Accessible surface: 404.793  Positive charged surface: 224.455  Negative charged surface: 180.338  Volume: 184.375
  Hydrophobic surface: 247.573  Hydrophilic surface: 157.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.