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MMsINC code: MMs03787109

Type: Ionized
Formula: C₁₄H₁₄NO₇-

SMILES:

O1C(O)(CO)C([O-])C(O)C1C(Oc1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C14H14NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-17,20H,6H2/q-1/t10-,11+,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9652 kcal/mol

Physical Properties
Molecular Weight: 308.266 g/mol	logS: -1.62974	SlogP: -0.687	Reactive groups: 0

Topological Properties
Globularity: 0.0402597	Sterimol/B1: 2.54416	Sterimol/B2: 2.74532	Sterimol/B3: 3.83492
Sterimol/B4: 5.95719	Sterimol/L: 15.8278

Surface and Volume Properties
Accessible surface: 507.005	Positive charged surface: 287.68	Negative charged surface: 213.481	Volume: 259.125
Hydrophobic surface: 293.561	Hydrophilic surface: 213.444

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs03787108
PUBCHEM-ZINC06536178