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NCID-ZINC01671516

 MMsINC code: MMs02307536
Type: Tautomer
Formula: C7H11NO3
SMILES:   OC(=O)\C=C/C(=O)NC(C)C
InChI:   InChI=1/C7H11NO3/c1-5(2)8-6(9)3-4-7(10)11/h3-5H,1-2H3,(H,8,9)(H,10,11)/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.91919  SlogP: 0.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115372  Sterimol/B1: 2.04341  Sterimol/B2: 2.21783  Sterimol/B3: 4.54888
  Sterimol/B4: 4.62583  Sterimol/L: 11.5807 
 
 Surface and Volume Properties
  Accessible surface: 359.128  Positive charged surface: 226.019  Negative charged surface: 133.108  Volume: 152.125
  Hydrophobic surface: 193.066  Hydrophilic surface: 166.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02307535
NCID-ZINC01671516