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NCID-ZINC04097646

 MMsINC code: MMs02382625
Type: Ionized
Formula: C18H22NO6+
SMILES:   O1C2C1C13C([NH+](CC1O)Cc1c3cc3OCOc3c1OC)CC2OC
InChI:   InChI=1/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/p+1/t10-,12-,13-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.375 g/mol  logS: -1.90144  SlogP: -0.7442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226473  Sterimol/B1: 2.5562  Sterimol/B2: 4.27499  Sterimol/B3: 5.56487
  Sterimol/B4: 6.65006  Sterimol/L: 13.8767 
 
 Surface and Volume Properties
  Accessible surface: 540.1  Positive charged surface: 453.154  Negative charged surface: 86.9459  Volume: 311.5
  Hydrophobic surface: 424.001  Hydrophilic surface: 116.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02382624
NCID-ZINC04097646