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NCID-ZINC04777510

MMsINC code: MMs02404728

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)=166.399 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: 0.105552  Sterimol/B1: 2.86027  Sterimol/B2: 3.75116  Sterimol/B3: 4.80455
  Sterimol/B4: 6.62745  Sterimol/L: 15.4322 
 
 Surface and Volume Properties
  Accessible surface: 544.04  Positive charged surface: 397.114  Negative charged surface: 146.927  Volume: 320.5
  Hydrophobic surface: 387.717  Hydrophilic surface: 156.323
 
 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: no related molecules available.