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CHEMBRIDGE-ZINC00292946

 MMsINC code: MMs00602532
Type: Tautomer
Formula: C12H15NO3
SMILES:   O(C)c1ccc(cc1)CN/C(/O)=C/C(=O)C
InChI:   InChI=1/C12H15NO3/c1-9(14)7-12(15)13-8-10-3-5-11(16-2)6-4-10/h3-7,13,15H,8H2,1-2H3/b12-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.75033  SlogP: 2.0396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639653  Sterimol/B1: 2.23364  Sterimol/B2: 3.56608  Sterimol/B3: 3.80681
  Sterimol/B4: 5.0483  Sterimol/L: 16.3743 
 
 Surface and Volume Properties
  Accessible surface: 465.157  Positive charged surface: 314.078  Negative charged surface: 151.079  Volume: 220.125
  Hydrophobic surface: 370.384  Hydrophilic surface: 94.773
 
 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:


MMs00602529
CHEMBRIDGE-ZINC00292946