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NCID-ZINC04722074

 MMsINC code: MMs02397404
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(COC)C(=O)CC1CC3)C
InChI:   InChI=1/C21H34O3/c1-20-9-8-17-15(16(20)6-7-19(20)23)5-4-14-10-18(22)13(12-24-3)11-21(14,17)2/h13-17,19,23H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.56381  SlogP: 3.8316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084861  Sterimol/B1: 2.08527  Sterimol/B2: 3.50411  Sterimol/B3: 4.69775
  Sterimol/B4: 6.22118  Sterimol/L: 16.6598 
 
 Surface and Volume Properties
  Accessible surface: 559.781  Positive charged surface: 448.444  Negative charged surface: 111.336  Volume: 343.25
  Hydrophobic surface: 455.697  Hydrophilic surface: 104.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.