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NCID-ZINC05275471

 MMsINC code: MMs02450796
Type: Neutral
Formula: C21H23NO5
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1N1CCOCC1)c1ccccc1O
InChI:   InChI=1/C21H23NO5/c1-13-20(14-4-2-3-5-16(14)23)15-10-18-19(26-12-25-18)11-17(15)27-21(13)22-6-8-24-9-7-22/h2-5,10-11,13,20-21,23H,6-9,12H2,1H3/t13-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -3.32838  SlogP: 2.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217757  Sterimol/B1: 2.39078  Sterimol/B2: 4.36635  Sterimol/B3: 7.19333
  Sterimol/B4: 7.36593  Sterimol/L: 14.8414 
 
 Surface and Volume Properties
  Accessible surface: 590.824  Positive charged surface: 429.065  Negative charged surface: 161.759  Volume: 340.125
  Hydrophobic surface: 463.029  Hydrophilic surface: 127.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.