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NCID-ZINC05341351

 MMsINC code: MMs02453664
Type: Ionized
Formula: C14H21NO6
SMILES:   OC1(C[NH2+]Cc2ccccc2)C([O-])C(O)C(O)C(O)C1O
InChI:   InChI=1/C14H20NO6/c16-9-10(17)12(19)14(21,13(20)11(9)18)7-15-6-8-4-2-1-3-5-8/h1-5,9-13,15-19,21H,6-7H2/q-1/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)=51.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.323 g/mol  logS: -0.10611  SlogP: -2.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982695  Sterimol/B1: 3.51321  Sterimol/B2: 3.57848  Sterimol/B3: 3.68634
  Sterimol/B4: 5.10803  Sterimol/L: 14.956 
 
 Surface and Volume Properties
  Accessible surface: 496.968  Positive charged surface: 312.718  Negative charged surface: 184.249  Volume: 271.75
  Hydrophobic surface: 310.216  Hydrophilic surface: 186.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02453663
NCID-ZINC05341351