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PUBCHEM-ZINC02046279

 MMsINC code: MMs02864923
Type: Neutral
Formula: C16H24O3
SMILES:   O(CC(OC(=O)CC)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H24O3/c1-6-15(17)19-12(2)11-18-14-9-7-13(8-10-14)16(3,4)5/h7-10,12H,6,11H2,1-5H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.365 g/mol  logS: -4.39935  SlogP: 3.7046  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682567  Sterimol/B1: 2.47812  Sterimol/B2: 3.42191  Sterimol/B3: 4.164
  Sterimol/B4: 6.07011  Sterimol/L: 17.0655 
 
 Surface and Volume Properties
  Accessible surface: 556.094  Positive charged surface: 380.36  Negative charged surface: 175.734  Volume: 285.625
  Hydrophobic surface: 430.277  Hydrophilic surface: 125.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.