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PUBCHEM-ZINC04773506

 MMsINC code: MMs03169017
Type: Ionized
Formula: C17H16NO4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C17H16NO4/c19-9-14-15(20)16(21)17(22-14)18-12-7-3-1-5-10(12)11-6-2-4-8-13(11)18/h1-8,14-17,19-20H,9H2/q-1/t14-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.318 g/mol  logS: -3.05158  SlogP: 1.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106471  Sterimol/B1: 3.3757  Sterimol/B2: 3.52452  Sterimol/B3: 4.51757
  Sterimol/B4: 8.18268  Sterimol/L: 13.19 
 
 Surface and Volume Properties
  Accessible surface: 498.862  Positive charged surface: 270.77  Negative charged surface: 217.138  Volume: 277.5
  Hydrophobic surface: 392.297  Hydrophilic surface: 106.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03169016
PUBCHEM-ZINC04773506