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NCID-ZINC04683060

 MMsINC code: MMs02392698
Type: Neutral
Formula: C25H34O7
SMILES:   O1C23C(C4CCC(O)(C(OC(=O)C)COC(=O)C)C4(CC12)C)CCC1=CC(=O)CCC1
3C
InChI:   InChI=1/C25H34O7/c1-14(26)30-13-21(31-15(2)27)24(29)10-8-18-19-6-5-16-11-17(28)7-9-22(16,3)25(19)20(32-25)12-23(18,24)4/h11,18-21,29H,5-10,12-13H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=284.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.54 g/mol  logS: -3.42781  SlogP: 2.8755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.325301  Sterimol/B1: 2.13872  Sterimol/B2: 2.80889  Sterimol/B3: 5.61206
  Sterimol/B4: 8.57658  Sterimol/L: 12.7789 
 
 Surface and Volume Properties
  Accessible surface: 589.127  Positive charged surface: 386.031  Negative charged surface: 203.096  Volume: 411.5
  Hydrophobic surface: 450.764  Hydrophilic surface: 138.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.