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PUBCHEM-ZINC02136167

MMsINC code: MMs02875282

Type: Neutral
Formula: C17H18O3
SMILES:   OC(=O)Cc1cc(ccc1)-c1cc(ccc1)CCCO
InChI:   InChI=1/C17H18O3/c18-9-3-6-13-4-1-7-15(10-13)16-8-2-5-14(11-16)12-17(19)20/h1-2,4-5,7-8,10-11,18H,3,6,9,12H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -3.87639  SlogP: 2.90554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057491  Sterimol/B1: 2.43519  Sterimol/B2: 2.55731  Sterimol/B3: 4.14705
  Sterimol/B4: 7.73484  Sterimol/L: 16.664 
 
 Surface and Volume Properties
  Accessible surface: 539.651  Positive charged surface: 330.493  Negative charged surface: 198.086  Volume: 273.5
  Hydrophobic surface: 390.198  Hydrophilic surface: 149.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02875283
PUBCHEM-ZINC02136167