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PUBCHEM-ZINC05453252

 MMsINC code: MMs03273541
Type: Neutral
Formula: C27H44O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(CCCC(C)C)C
InChI:   InChI=1/C27H44O2/c1-18(2)7-6-8-19(3)27(29)16-13-24-22-10-9-20-17-21(28)11-14-25(20,4)23(22)12-15-26(24,27)5/h17-19,22-24,29H,6-16H2,1-5H3/t19-,22-,23+,24+,25+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -7.77092  SlogP: 6.7118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581028  Sterimol/B1: 3.75977  Sterimol/B2: 4.26037  Sterimol/B3: 4.27718
  Sterimol/B4: 4.59033  Sterimol/L: 20.8823 
 
 Surface and Volume Properties
  Accessible surface: 668.55  Positive charged surface: 475.017  Negative charged surface: 193.533  Volume: 434.875
  Hydrophobic surface: 516.497  Hydrophilic surface: 152.053
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.