MMsINC Database Search


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MMsINC code: MMs02598971

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.627 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -3.64451	SlogP: 3.38882	Reactive groups: 0

Topological Properties
Globularity: 0.300364	Sterimol/B1: 2.03014	Sterimol/B2: 3.30218	Sterimol/B3: 7.39284
Sterimol/B4: 7.88629	Sterimol/L: 12.1099

Surface and Volume Properties
Accessible surface: 550.27	Positive charged surface: 335.96	Negative charged surface: 211.946	Volume: 298.625
Hydrophobic surface: 297.126	Hydrophilic surface: 253.144

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02598972
OTAVA-ZINC05510900