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NCID-ZINC05409459

 MMsINC code: MMs02459605
Type: Neutral
Formula: C26H36O6
SMILES:   O1C=C(C=CC1=O)C1CC(O)C2(O)C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)CC3
)C
InChI:   InChI=1/C26H36O6/c1-15(27)32-18-8-10-24(2)17(12-18)5-6-20-19(24)9-11-25(3)21(13-22(28)26(20,25)30)16-4-7-23(29)31-14-16/h4,7,14,17-22,28,30H,5-6,8-13H2,1-3H3/t17-,18-,19+,20-,21-,22-,24-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.568 g/mol  logS: -5.27118  SlogP: 3.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143666  Sterimol/B1: 3.26057  Sterimol/B2: 4.568  Sterimol/B3: 5.5831
  Sterimol/B4: 6.14803  Sterimol/L: 17.1644 
 
 Surface and Volume Properties
  Accessible surface: 655.246  Positive charged surface: 430.278  Negative charged surface: 224.968  Volume: 422.375
  Hydrophobic surface: 460.976  Hydrophilic surface: 194.27
 
 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.