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PUBCHEM-ZINC02020800

MMsINC code: MMs02856117

Type: Neutral
Formula: C17H24O3
SMILES:   O(CC=C)c1c(cc(cc1CCC)C(OC)=O)CCC
InChI:   InChI=1/C17H24O3/c1-5-8-13-11-15(17(18)19-4)12-14(9-6-2)16(13)20-10-7-3/h7,11-12H,3,5-6,8-10H2,1-2,4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -4.69504  SlogP: 3.94294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814091  Sterimol/B1: 2.25278  Sterimol/B2: 2.45987  Sterimol/B3: 4.06384
  Sterimol/B4: 10.5723  Sterimol/L: 15.4572 
 
 Surface and Volume Properties
  Accessible surface: 561.152  Positive charged surface: 394.967  Negative charged surface: 166.185  Volume: 296.375
  Hydrophobic surface: 423.839  Hydrophilic surface: 137.313
 
 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.