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NCID-ZINC01559114

 MMsINC code: MMs02221964
Type: Neutral
Formula: C21H30O8
SMILES:   O1C2C(CC3(C(C(OC(=O)C)C(OC(=O)C)C3OC(=O)C)C(C2)C)C)C(C)C1=O
InChI:   InChI=1/C21H30O8/c1-9-7-15-14(10(2)20(25)29-15)8-21(6)16(9)17(26-11(3)22)18(27-12(4)23)19(21)28-13(5)24/h9-10,14-19H,7-8H2,1-6H3/t9-,10+,14+,15+,16+,17+,18+,19+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=138.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.463 g/mol  logS: -3.3268  SlogP: 2.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165524  Sterimol/B1: 2.32414  Sterimol/B2: 3.92742  Sterimol/B3: 3.98262
  Sterimol/B4: 9.49607  Sterimol/L: 14.9824 
 
 Surface and Volume Properties
  Accessible surface: 612.723  Positive charged surface: 388.228  Negative charged surface: 224.495  Volume: 380
  Hydrophobic surface: 442.301  Hydrophilic surface: 170.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.