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CHEMBRIDGE-ZINC04010582

 MMsINC code: MMs00758880
Type: Neutral
Formula: C24H30O5
SMILES:   O1C2(CCC1=O)CCC1C3C(=CCC12C)C1(C(CC3C(OC)=O)=CC(=O)CC1)C
InChI:   InChI=1/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18+,20+,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.499 g/mol  logS: -3.30055  SlogP: 3.9133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163125  Sterimol/B1: 2.14886  Sterimol/B2: 4.33346  Sterimol/B3: 6.3321
  Sterimol/B4: 7.07255  Sterimol/L: 14.2581 
 
 Surface and Volume Properties
  Accessible surface: 592.08  Positive charged surface: 395.961  Negative charged surface: 196.119  Volume: 375.125
  Hydrophobic surface: 427.843  Hydrophilic surface: 164.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.