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PUBCHEM-ZINC05954884

 MMsINC code: MMs03458750
Type: Neutral
Formula: C29H46O2
SMILES:   O1C(CCC1(CC)C)(C)C1C2=CCC3=C(CCC4C(C)(C)C(O)CCC34C)C2(CC1)C
InChI:   InChI=1/C29H46O2/c1-8-26(4)17-18-29(7,31-26)22-13-15-27(5)19-11-12-23-25(2,3)24(30)14-16-28(23,6)20(19)9-10-21(22)27/h10,22-24,30H,8-9,11-18H2,1-7H3/t22-,23+,24+,26+,27+,28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.685 g/mol  logS: -6.5371  SlogP: 7.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816526  Sterimol/B1: 2.24371  Sterimol/B2: 3.23144  Sterimol/B3: 4.25214
  Sterimol/B4: 8.31795  Sterimol/L: 17.1768 
 
 Surface and Volume Properties
  Accessible surface: 664.22  Positive charged surface: 496.501  Negative charged surface: 167.72  Volume: 459
  Hydrophobic surface: 513.615  Hydrophilic surface: 150.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.