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NCID-ZINC05431412

MMsINC code: MMs02461025

Type: Neutral
Formula: C17H24O3
SMILES:   O=C1C2C(CC(C)=C(C2)C)C(=O)C=C1C(O)CCCC
InChI:   InChI=1/C17H24O3/c1-4-5-6-15(18)14-9-16(19)12-7-10(2)11(3)8-13(12)17(14)20/h9,12-13,15,18H,4-8H2,1-3H3/t12-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -2.86663  SlogP: 2.9783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.051391  Sterimol/B1: 2.77038  Sterimol/B2: 3.76076  Sterimol/B3: 4.55391
  Sterimol/B4: 6.0221  Sterimol/L: 16.3846 
 
 Surface and Volume Properties
  Accessible surface: 532.27  Positive charged surface: 365.254  Negative charged surface: 167.016  Volume: 286.375
  Hydrophobic surface: 410.678  Hydrophilic surface: 121.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.