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NCID-ZINC04544721

 MMsINC code: MMs02391062
Type: Neutral
Formula: C26H34O7
SMILES:   O1C(C)(C2C(OC)C(OC(=O)\C=C\C=C\C=C\C=C\C(O)=O)CCC23OC3)C1CC=
C(C)C
InChI:   InChI=1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20+,23-,24+,25+,26-/m1/s1

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Potential Energy
Epot(MMFF94)=124.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.551 g/mol  logS: -6.30555  SlogP: 3.9154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580607  Sterimol/B1: 2.32903  Sterimol/B2: 3.76108  Sterimol/B3: 6.76524
  Sterimol/B4: 9.51431  Sterimol/L: 22.6807 
 
 Surface and Volume Properties
  Accessible surface: 821.448  Positive charged surface: 486.276  Negative charged surface: 335.172  Volume: 456.5
  Hydrophobic surface: 645.49  Hydrophilic surface: 175.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02391063
NCID-ZINC04544721