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IBS-ZINC02227749

MMsINC code: MMs01809186

Type: Neutral
Formula: C23H28O
SMILES:   Oc1c(cc(cc1C(C)(C)C)CC#Cc1ccccc1)C(C)(C)C
InChI:   InChI=1/C23H28O/c1-22(2,3)19-15-18(16-20(21(19)24)23(4,5)6)14-10-13-17-11-8-7-9-12-17/h7-9,11-12,15-16,24H,14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.476 g/mol  logS: -7.47981  SlogP: 5.58138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160349  Sterimol/B1: 2.42983  Sterimol/B2: 4.14154  Sterimol/B3: 4.89898
  Sterimol/B4: 9.76612  Sterimol/L: 15.2095 
 
 Surface and Volume Properties
  Accessible surface: 641.729  Positive charged surface: 402.886  Negative charged surface: 238.843  Volume: 358.625
  Hydrophobic surface: 514.284  Hydrophilic surface: 127.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.