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PUBCHEM-ZINC04532919

 MMsINC code: MMs03130455
Type: Neutral
Formula: C29H48O2
SMILES:   O(C(=O)C)C1CCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-20,23-27H,7-17H2,1-6H3/t20-,23-,24-,25+,26+,27-,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -11.5883  SlogP: 7.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542104  Sterimol/B1: 2.3749  Sterimol/B2: 4.14947  Sterimol/B3: 4.41255
  Sterimol/B4: 6.57455  Sterimol/L: 23.2555 
 
 Surface and Volume Properties
  Accessible surface: 739.118  Positive charged surface: 535.06  Negative charged surface: 204.058  Volume: 467.75
  Hydrophobic surface: 598.482  Hydrophilic surface: 140.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.