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NCID-ZINC04777509

MMsINC code: MMs02404726

Type: Neutral
Formula: C18H25NO6
SMILES:   O1C(OC2C(OC3OC(OC23)(C)C)C1CNCCO)c1ccccc1
InChI:   InChI=1/C18H25NO6/c1-18(2)24-15-14-13(22-17(15)25-18)12(10-19-8-9-20)21-16(23-14)11-6-4-3-5-7-11/h3-7,12-17,19-20H,8-10H2,1-2H3/t12-,13+,14-,15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.399 g/mol  logS: -2.5544  SlogP: 1.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135147  Sterimol/B1: 3.6914  Sterimol/B2: 4.02304  Sterimol/B3: 4.22044
  Sterimol/B4: 8.99716  Sterimol/L: 15.1791 
 
 Surface and Volume Properties
  Accessible surface: 616.833  Positive charged surface: 439.637  Negative charged surface: 177.196  Volume: 331.375
  Hydrophobic surface: 464.851  Hydrophilic surface: 151.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02404727
NCID-ZINC04777509