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PUBCHEM-ZINC05167149

 MMsINC code: MMs03219413
Type: Neutral
Formula: C21H30O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)CO)CCC2=C1)C
InChI:   InChI=1/C21H30O3/c1-13(23)17-5-6-19-16-4-3-14-11-15(24)7-9-20(14,2)18(16)8-10-21(17,19)12-22/h11,16-19,22H,3-10,12H2,1-2H3/t16-,17-,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.5455  SlogP: 3.6959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146842  Sterimol/B1: 2.31039  Sterimol/B2: 3.27821  Sterimol/B3: 4.17168
  Sterimol/B4: 6.34215  Sterimol/L: 15.1409 
 
 Surface and Volume Properties
  Accessible surface: 522.288  Positive charged surface: 359.881  Negative charged surface: 162.407  Volume: 329.75
  Hydrophobic surface: 407.088  Hydrophilic surface: 115.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.