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PUBCHEM-ZINC05453148

 MMsINC code: MMs03273492
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC(O)CC2=CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC3C12C)C
InChI:   InChI=1/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9-10,17-18,20,22-25,28-29H,6-8,11-16H2,1-5H3/t18-,20-,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)=169.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -8.28285  SlogP: 6.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681456  Sterimol/B1: 2.23206  Sterimol/B2: 4.08942  Sterimol/B3: 4.40689
  Sterimol/B4: 5.91907  Sterimol/L: 20.9802 
 
 Surface and Volume Properties
  Accessible surface: 679.8  Positive charged surface: 503.465  Negative charged surface: 176.335  Volume: 433.125
  Hydrophobic surface: 513.259  Hydrophilic surface: 166.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.