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AURORAFEINCHEMIE-ZINC04074057

 MMsINC code: MMs00466810
Type: Neutral
Formula: C23H32O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(=CC(O)CC1)CC3)CO
InChI:   InChI=1/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,16-19,24-25,27H,2-9,12-13H2,1H3/t16-,17+,18+,19+,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -2.9056  SlogP: 2.4968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185439  Sterimol/B1: 2.45946  Sterimol/B2: 4.03818  Sterimol/B3: 5.21306
  Sterimol/B4: 6.05682  Sterimol/L: 15.6357 
 
 Surface and Volume Properties
  Accessible surface: 565.219  Positive charged surface: 398.722  Negative charged surface: 166.497  Volume: 365.875
  Hydrophobic surface: 333.545  Hydrophilic surface: 231.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.