MMsINC Database Search


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MMsINC code: MMs03264737

Type: Ionized
Formula: C₁₉H₁₀NO₅-

SMILES:

OC=1c2c(ccc(c2)C(=O)[O-])C(=O)C=1c1nc2c(cc1O)cccc2

InChI:

InChI=1/C19H11NO5/c21-14-8-9-3-1-2-4-13(9)20-16(14)15-17(22)11-6-5-10(19(24)25)7-12(11)18(15)23/h1-8,21,23H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5146 kcal/mol

Physical Properties
Molecular Weight: 332.291 g/mol	logS: -4.37894	SlogP: 1.9265	Reactive groups: 1

Topological Properties
Globularity: 1.12634e-07	Sterimol/B1: 2.09795	Sterimol/B2: 2.09907	Sterimol/B3: 3.92729
Sterimol/B4: 5.6184	Sterimol/L: 17.5178

Surface and Volume Properties
Accessible surface: 520.167	Positive charged surface: 238.77	Negative charged surface: 274.909	Volume: 287.125
Hydrophobic surface: 331.874	Hydrophilic surface: 188.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03264734
PUBCHEM-ZINC05422337