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PUBCHEM-ZINC03833887

 MMsINC code: MMs03077517
Type: Neutral
Formula: C18H26O3
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(C=CC1C)=CCCC2
InChI:   InChI=1/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -4.14726  SlogP: 3.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905945  Sterimol/B1: 2.71287  Sterimol/B2: 3.34231  Sterimol/B3: 4.76781
  Sterimol/B4: 7.20521  Sterimol/L: 14.7711 
 
 Surface and Volume Properties
  Accessible surface: 532.87  Positive charged surface: 374.031  Negative charged surface: 158.839  Volume: 296.75
  Hydrophobic surface: 393.487  Hydrophilic surface: 139.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.