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PUBCHEM-ZINC06417245

 MMsINC code: MMs03718338
Type: Neutral
Formula: C21H34O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(CO)C(=O)CC1CC3)C)C
InChI:   InChI=1/C21H34O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h13-17,22,24H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.54584  SlogP: 3.5676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128589  Sterimol/B1: 2.0658  Sterimol/B2: 4.0154  Sterimol/B3: 4.63846
  Sterimol/B4: 5.08221  Sterimol/L: 15.646 
 
 Surface and Volume Properties
  Accessible surface: 533.021  Positive charged surface: 392.819  Negative charged surface: 140.202  Volume: 341.75
  Hydrophobic surface: 373.376  Hydrophilic surface: 159.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.