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ENAMINE-ZINC02044160

 MMsINC code: MMs01247700
Type: Tautomer
Formula: C13H18O3
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.77789  SlogP: 2.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865052  Sterimol/B1: 2.35347  Sterimol/B2: 2.6485  Sterimol/B3: 4.79388
  Sterimol/B4: 5.16853  Sterimol/L: 14.167 
 
 Surface and Volume Properties
  Accessible surface: 449.198  Positive charged surface: 282.247  Negative charged surface: 166.952  Volume: 228
  Hydrophobic surface: 281.961  Hydrophilic surface: 167.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01247699
ENAMINE-ZINC02044160