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ACROSORGANICS-ZINC00056480

 MMsINC code: MMs00003155
Type: Tautomer
Formula: C11H13NO3
SMILES:   O(C)c1ccc(N/C(/O)=C\C(=O)C)cc1
InChI:   InChI=1/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-7,12,14H,1-2H3/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.80629  SlogP: 2.0955  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938881  Sterimol/B1: 2.26068  Sterimol/B2: 3.72437  Sterimol/B3: 4.04244
  Sterimol/B4: 4.8006  Sterimol/L: 14.3533 
 
 Surface and Volume Properties
  Accessible surface: 425.631  Positive charged surface: 285.033  Negative charged surface: 140.598  Volume: 202.875
  Hydrophobic surface: 334.456  Hydrophilic surface: 91.175
 
 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:


MMs00003154
ACROSORGANICS-ZINC00056480