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PUBCHEM-ZINC06763356

 MMsINC code: MMs03856863
Type: Neutral
Formula: C27H46O3
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(O)C(O)(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t17-,19-,20+,21-,22-,23+,24+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.662 g/mol  logS: -7.77307  SlogP: 5.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934452  Sterimol/B1: 2.22795  Sterimol/B2: 5.10702  Sterimol/B3: 5.71911
  Sterimol/B4: 5.83365  Sterimol/L: 17.2529 
 
 Surface and Volume Properties
  Accessible surface: 670.992  Positive charged surface: 488.378  Negative charged surface: 182.614  Volume: 442.5
  Hydrophobic surface: 471.722  Hydrophilic surface: 199.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.