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SIAL-ZINC04565778

 MMsINC code: MMs03923129
Type: Neutral
Formula: C27H40O7
SMILES:   O1C2CC3C4C(CCC3(C)C2(O)C(OC(=O)C)CC1OC)C1(C(CC(OC(=O)C)CC1)=
CC4)C
InChI:   InChI=1/C27H40O7/c1-15(28)32-18-8-10-25(3)17(12-18)6-7-19-20(25)9-11-26(4)21(19)13-22-27(26,30)23(33-16(2)29)14-24(31-5)34-22/h6,18-24,30H,7-14H2,1-5H3/t18-,19+,20+,21+,22+,23+,24+,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.61 g/mol  logS: -4.96518  SlogP: 3.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811715  Sterimol/B1: 2.57998  Sterimol/B2: 4.94147  Sterimol/B3: 6.1373
  Sterimol/B4: 6.95911  Sterimol/L: 20.2339 
 
 Surface and Volume Properties
  Accessible surface: 736.029  Positive charged surface: 536.01  Negative charged surface: 200.02  Volume: 456.5
  Hydrophobic surface: 590.017  Hydrophilic surface: 146.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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: no related molecules available.