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NCID-ZINC05339941

 MMsINC code: MMs02452735
Type: Neutral
Formula: C22H42O
SMILES:   O1C2C(CC(CC2)C(C)(C)C)C(CC1(C(C)(C)C)C)C(C)(C)C
InChI:   InChI=1/C22H42O/c1-19(2,3)15-11-12-18-16(13-15)17(20(4,5)6)14-22(10,23-18)21(7,8)9/h15-18H,11-14H2,1-10H3/t15-,16+,17-,18+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.577 g/mol  logS: -7.01275  SlogP: 6.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234427  Sterimol/B1: 2.14557  Sterimol/B2: 4.30552  Sterimol/B3: 6.2039
  Sterimol/B4: 7.39548  Sterimol/L: 13.6634 
 
 Surface and Volume Properties
  Accessible surface: 564.467  Positive charged surface: 395.997  Negative charged surface: 168.47  Volume: 373.125
  Hydrophobic surface: 407.811  Hydrophilic surface: 156.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.