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AURORAFEINCHEMIE-ZINC03849972

 MMsINC code: MMs00457200
Type: Neutral
Formula: C23H34O5
SMILES:   O1CCOC12C1C3CCC(=O)C3(CCC1C1(C(CC(OC(=O)C)CC1)C2)C)C
InChI:   InChI=1/C23H34O5/c1-14(24)28-16-6-8-21(2)15(12-16)13-23(26-10-11-27-23)20-17-4-5-19(25)22(17,3)9-7-18(20)21/h15-18,20H,4-13H2,1-3H3/t15-,16+,17+,18+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.19919  SlogP: 3.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957561  Sterimol/B1: 3.52859  Sterimol/B2: 3.61772  Sterimol/B3: 5.03821
  Sterimol/B4: 5.61037  Sterimol/L: 17.0792 
 
 Surface and Volume Properties
  Accessible surface: 596.084  Positive charged surface: 426.476  Negative charged surface: 169.608  Volume: 379
  Hydrophobic surface: 480.156  Hydrophilic surface: 115.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.