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IBS-ZINC02272132

MMsINC code: MMs01820512

Type: Neutral
Formula: C18H28O
SMILES:   O=C1C(=CC2(C=C1C(C)(C)C)CCCC2)C(C)(C)C
InChI:   InChI=1/C18H28O/c1-16(2,3)13-11-18(9-7-8-10-18)12-14(15(13)19)17(4,5)6/h11-12H,7-10H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.7385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.421 g/mol  logS: -6.3618  SlogP: 5.0745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223956  Sterimol/B1: 3.2103  Sterimol/B2: 3.90526  Sterimol/B3: 3.98329
  Sterimol/B4: 7.24813  Sterimol/L: 11.9618 
 
 Surface and Volume Properties
  Accessible surface: 510.223  Positive charged surface: 362.704  Negative charged surface: 147.519  Volume: 293.875
  Hydrophobic surface: 397.679  Hydrophilic surface: 112.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.