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ENAMINE-ZINC03445966

 MMsINC code: MMs01447411
Type: Neutral
Formula: C11H14NO3-
SMILES:   O=C(C(C)C)c1c(C)c([nH]c1C)C(=O)[O-]
InChI:   InChI=1/C11H15NO3/c1-5(2)10(13)8-6(3)9(11(14)15)12-7(8)4/h5,12H,1-4H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.237 g/mol  logS: -1.40054  SlogP: 0.83374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106219  Sterimol/B1: 2.02021  Sterimol/B2: 2.85111  Sterimol/B3: 3.66003
  Sterimol/B4: 7.1342  Sterimol/L: 12.0686 
 
 Surface and Volume Properties
  Accessible surface: 409.846  Positive charged surface: 235.277  Negative charged surface: 174.57  Volume: 205.25
  Hydrophobic surface: 237.295  Hydrophilic surface: 172.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01447412
ENAMINE-ZINC03445966