MMsINC Database Search


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MMsINC code: MMs03264735

Type: Tautomer
Formula: C₁₉H₁₁NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2855 kcal/mol

Physical Properties
Molecular Weight: 333.299 g/mol	logS: -4.11849	SlogP: 3.2612	Reactive groups: 1

Topological Properties
Globularity: 0.0430808	Sterimol/B1: 3.03963	Sterimol/B2: 3.44164	Sterimol/B3: 3.46362
Sterimol/B4: 4.96474	Sterimol/L: 18.0407

Surface and Volume Properties
Accessible surface: 543.876	Positive charged surface: 293.45	Negative charged surface: 245.499	Volume: 291.5
Hydrophobic surface: 320.508	Hydrophilic surface: 223.368

Pharmacophoric Properties
Hydrogen bond donors: 5	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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Parent related molecule:

MMs03264734
PUBCHEM-ZINC05422337