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PUBCHEM-ZINC04773502

 MMsINC code: MMs03169012
Type: Ionized
Formula: C18H18NO5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C18H18NO5/c20-9-14-15(21)16(22)17(23)18(24-14)19-12-7-3-1-5-10(12)11-6-2-4-8-13(11)19/h1-8,14-18,20-22H,9H2/q-1/t14-,15+,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.344 g/mol  logS: -2.84904  SlogP: 1.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180619  Sterimol/B1: 3.09364  Sterimol/B2: 4.03778  Sterimol/B3: 4.41677
  Sterimol/B4: 8.58537  Sterimol/L: 12.0283 
 
 Surface and Volume Properties
  Accessible surface: 506.516  Positive charged surface: 273.681  Negative charged surface: 222.774  Volume: 298.25
  Hydrophobic surface: 380.102  Hydrophilic surface: 126.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  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:


MMs03169011
PUBCHEM-ZINC04773502