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NCID-ZINC04769591

 MMsINC code: MMs02402370
Type: Ionized
Formula: C14H20NO5+
SMILES:   O1C2C(OC(OC2)c2ccccc2)C([NH3+])C(O)C1OC
InChI:   InChI=1/C14H19NO5/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-14,16H,7,15H2,1H3/p+1/t9-,10-,11-,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.316 g/mol  logS: -1.45257  SlogP: -0.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919688  Sterimol/B1: 2.94221  Sterimol/B2: 3.87171  Sterimol/B3: 3.93688
  Sterimol/B4: 6.41339  Sterimol/L: 15.9407 
 
 Surface and Volume Properties
  Accessible surface: 512.877  Positive charged surface: 391.173  Negative charged surface: 121.704  Volume: 264.5
  Hydrophobic surface: 391.719  Hydrophilic surface: 121.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02402369
NCID-ZINC04769591