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NCID-ZINC04777509

 MMsINC code: MMs02404727
Type: Ionized
Formula: C18H26NO6+
SMILES:   O1C(OC2C(OC3OC(OC23)(C)C)C1C[NH2+]CCO)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/p+1/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)=91.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.407 g/mol  logS: -2.53001  SlogP: -0.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111752  Sterimol/B1: 3.39937  Sterimol/B2: 3.87162  Sterimol/B3: 4.07285
  Sterimol/B4: 9.20147  Sterimol/L: 15.6927 
 
 Surface and Volume Properties
  Accessible surface: 619.836  Positive charged surface: 444.248  Negative charged surface: 175.588  Volume: 334
  Hydrophobic surface: 459.035  Hydrophilic surface: 160.801
 
 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:


MMs02404726
NCID-ZINC04777509