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AURORAFEINCHEMIE-ZINC03849730

 MMsINC code: MMs00457080
Type: Neutral
Formula: C23H32O4
SMILES:   O1CCOC12C1C3CCC(=O)C3(CCC1C1(C(CC(O)(CC1)C#C)C2)C)C
InChI:   InChI=1/C23H32O4/c1-4-22(25)10-9-20(2)15(13-22)14-23(26-11-12-27-23)19-16-5-6-18(24)21(16,3)8-7-17(19)20/h1,15-17,19,25H,5-14H2,2-3H3/t15-,16-,17+,19-,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -4.49977  SlogP: 3.31551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190872  Sterimol/B1: 2.58113  Sterimol/B2: 3.06179  Sterimol/B3: 5.06115
  Sterimol/B4: 7.68671  Sterimol/L: 13.7457 
 
 Surface and Volume Properties
  Accessible surface: 555.281  Positive charged surface: 373.689  Negative charged surface: 181.593  Volume: 368.625
  Hydrophobic surface: 442.621  Hydrophilic surface: 112.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.