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MMsINC code: MMs02598972

Type: Ionized
Formula: C₁₈H₁₂N₂O₅-2

SMILES:

Oc1ccc(cc1Nc1c2cc(ccc2ncc1C(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C18H14N2O5/c1-9-2-5-15(21)14(6-9)20-16-11-7-10(17(22)23)3-4-13(11)19-8-12(16)18(24)25/h2-8,21H,1H3,(H,19,20)(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2043 kcal/mol

Physical Properties
Molecular Weight: 336.303 g/mol	logS: -4.16541	SlogP: 0.71942	Reactive groups: 0

Topological Properties
Globularity: 0.163028	Sterimol/B1: 2.42807	Sterimol/B2: 5.48912	Sterimol/B3: 5.60158
Sterimol/B4: 7.2235	Sterimol/L: 12.3782

Surface and Volume Properties
Accessible surface: 523.735	Positive charged surface: 258.044	Negative charged surface: 262.248	Volume: 297.375
Hydrophobic surface: 311.013	Hydrophilic surface: 212.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02598971
OTAVA-ZINC05510900