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NCID-ZINC04801893

 MMsINC code: MMs02407146
Type: Ionized
Formula: C16H22NO5+
SMILES:   O1C(OC2C(OC3OC(OC23)(C)C)C1C[NH3+])c1ccccc1
InChI:   InChI=1/C16H21NO5/c1-16(2)21-13-12-11(19-15(13)22-16)10(8-17)18-14(20-12)9-6-4-3-5-7-9/h3-7,10-15H,8,17H2,1-2H3/p+1/t10-,11+,12-,13+,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.354 g/mol  logS: -2.65697  SlogP: 0.683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103467  Sterimol/B1: 2.35396  Sterimol/B2: 3.70721  Sterimol/B3: 3.91794
  Sterimol/B4: 7.73957  Sterimol/L: 14.8339 
 
 Surface and Volume Properties
  Accessible surface: 546.461  Positive charged surface: 394.702  Negative charged surface: 151.758  Volume: 291.25
  Hydrophobic surface: 394.863  Hydrophilic surface: 151.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02407145
NCID-ZINC04801893