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PUBCHEM-ZINC04095488

 MMsINC code: MMs03089365
Type: Neutral
Formula: C21H34O
SMILES:   O=CCC1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C
InChI:   InChI=1/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.502 g/mol  logS: -8.69802  SlogP: 5.6244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172698  Sterimol/B1: 2.06548  Sterimol/B2: 3.57435  Sterimol/B3: 4.94306
  Sterimol/B4: 6.2074  Sterimol/L: 14.7892 
 
 Surface and Volume Properties
  Accessible surface: 513.786  Positive charged surface: 383.987  Negative charged surface: 129.799  Volume: 328.25
  Hydrophobic surface: 425.971  Hydrophilic surface: 87.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.