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PUBCHEM-ZINC05276112

 MMsINC code: MMs03230295
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CCC2(C3C(C4CCC(C(O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13-,15-,16-,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)=123.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.90737  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14214  Sterimol/B1: 3.28489  Sterimol/B2: 3.56358  Sterimol/B3: 4.58164
  Sterimol/B4: 5.03709  Sterimol/L: 15.466 
 
 Surface and Volume Properties
  Accessible surface: 534.828  Positive charged surface: 403.669  Negative charged surface: 131.159  Volume: 334.125
  Hydrophobic surface: 389.962  Hydrophilic surface: 144.866
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.