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NCID-ZINC04721186

 MMsINC code: MMs02396949
Type: Neutral
Formula: C25H34O7
SMILES:   O1COC2(OCOC2)C12C1(C(CC2OC(=O)C)C2C(CC1)C1(C(=CC(=O)CC1)CC2)
C)C
InChI:   InChI=1/C25H34O7/c1-15(26)32-21-11-20-18-5-4-16-10-17(27)6-8-22(16,2)19(18)7-9-23(20,3)25(21)24(30-14-31-25)12-28-13-29-24/h10,18-21H,4-9,11-14H2,1-3H3/t18-,19-,20+,21+,22+,23+,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.54 g/mol  logS: -5.21557  SlogP: 3.5036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244681  Sterimol/B1: 2.53445  Sterimol/B2: 4.42645  Sterimol/B3: 5.32474
  Sterimol/B4: 8.34854  Sterimol/L: 14.2438 
 
 Surface and Volume Properties
  Accessible surface: 614.114  Positive charged surface: 428.386  Negative charged surface: 185.729  Volume: 411.375
  Hydrophobic surface: 441.397  Hydrophilic surface: 172.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.