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NCID-ZINC05410106

 MMsINC code: MMs02459874
Type: Neutral
Formula: C20H28O6
SMILES:   O1C2(C34C(C(CCC3)(C)C(OC4)=O)C(O)CC2C)CCC12CCOC2=O
InChI:   InChI=1/C20H28O6/c1-12-10-13(21)14-17(2)4-3-5-18(14,11-25-15(17)22)20(12)7-6-19(26-20)8-9-24-16(19)23/h12-14,21H,3-11H2,1-2H3/t12-,13-,14+,17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -3.20603  SlogP: 1.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198513  Sterimol/B1: 2.48122  Sterimol/B2: 3.84055  Sterimol/B3: 4.28606
  Sterimol/B4: 7.46617  Sterimol/L: 13.4076 
 
 Surface and Volume Properties
  Accessible surface: 506.483  Positive charged surface: 356.74  Negative charged surface: 149.742  Volume: 331.625
  Hydrophobic surface: 346.725  Hydrophilic surface: 159.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.