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CHEMBLOCK-ZINC00268625

 MMsINC code: MMs00503688
Type: Neutral
Formula: C16H20O3
SMILES:   O1c2c(ccc(OCC(C)C)c2)C(C)=C(CC)C1=O
InChI:   InChI=1/C16H20O3/c1-5-13-11(4)14-7-6-12(18-9-10(2)3)8-15(14)19-16(13)17/h6-8,10H,5,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.333 g/mol  logS: -4.4147  SlogP: 3.8239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034259  Sterimol/B1: 2.31533  Sterimol/B2: 3.70314  Sterimol/B3: 4.00899
  Sterimol/B4: 4.38866  Sterimol/L: 16.7554 
 
 Surface and Volume Properties
  Accessible surface: 511.513  Positive charged surface: 332.218  Negative charged surface: 179.295  Volume: 266.125
  Hydrophobic surface: 391.201  Hydrophilic surface: 120.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.