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SPECS-ZINC04104868

 MMsINC code: MMs03937050
Type: Neutral
Formula: C23H34O5
SMILES:   O1C2CC3C4C(CCC3(CO)C12C(O)C)C1(C(CC(OC(=O)C)CC1)=CC4)C
InChI:   InChI=1/C23H34O5/c1-13(25)23-20(28-23)11-19-17-5-4-15-10-16(27-14(2)26)6-8-21(15,3)18(17)7-9-22(19,23)12-24/h4,13,16-20,24-25H,5-12H2,1-3H3/t13-,16-,17+,18-,19+,20+,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.12197  SlogP: 2.9816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082796  Sterimol/B1: 3.0769  Sterimol/B2: 3.76208  Sterimol/B3: 4.52397
  Sterimol/B4: 4.66255  Sterimol/L: 19.2023 
 
 Surface and Volume Properties
  Accessible surface: 606.257  Positive charged surface: 430.515  Negative charged surface: 175.743  Volume: 378.5
  Hydrophobic surface: 444.542  Hydrophilic surface: 161.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.