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SIAL-ZINC04531114

 MMsINC code: MMs03917717
Type: Ionized
Formula: C13H20NO5+
SMILES:   O1C(CO)C(O)C(O)C([NH3+])C1OCc1ccccc1
InChI:   InChI=1/C13H19NO5/c14-10-12(17)11(16)9(6-15)19-13(10)18-7-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7,14H2/p+1/t9-,10-,11+,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.305 g/mol  logS: -0.73264  SlogP: -1.4809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15683  Sterimol/B1: 2.58949  Sterimol/B2: 4.72864  Sterimol/B3: 4.91591
  Sterimol/B4: 5.13377  Sterimol/L: 13.1288 
 
 Surface and Volume Properties
  Accessible surface: 481.918  Positive charged surface: 334.499  Negative charged surface: 147.419  Volume: 254.875
  Hydrophobic surface: 304.265  Hydrophilic surface: 177.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03917716
SIAL-ZINC04531114