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PUBCHEM-ZINC06357699

 MMsINC code: MMs03684041
Type: Neutral
Formula: C28H46O
SMILES:   OC1CC2CCC=3C4CCC(C(CCC(C(C)C)=C)C)C4(CCC=3C2(CC1)C)C
InChI:   InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24+,25+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -9.81648  SlogP: 7.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761123  Sterimol/B1: 2.31969  Sterimol/B2: 3.83996  Sterimol/B3: 4.47088
  Sterimol/B4: 6.91133  Sterimol/L: 19.3355 
 
 Surface and Volume Properties
  Accessible surface: 674.155  Positive charged surface: 497.509  Negative charged surface: 176.647  Volume: 442
  Hydrophobic surface: 515.069  Hydrophilic surface: 159.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.