MMsINC Database Search


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MMsINC code: MMs02732691

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O1c2cc(ccc2OC1)C=1N(c2c(ccc(OC)c2)C(=O)C=1C(O)=O)C

InChI:

InChI=1/C19H15NO6/c1-20-13-8-11(24-2)4-5-12(13)18(21)16(19(22)23)17(20)10-3-6-14-15(7-10)26-9-25-14/h3-8H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.752 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -4.11622	SlogP: 2.5523	Reactive groups: 1

Topological Properties
Globularity: 0.0451495	Sterimol/B1: 2.07239	Sterimol/B2: 2.38696	Sterimol/B3: 4.51411
Sterimol/B4: 7.84203	Sterimol/L: 17.3364

Surface and Volume Properties
Accessible surface: 554.067	Positive charged surface: 390.921	Negative charged surface: 163.147	Volume: 309.75
Hydrophobic surface: 380.493	Hydrophilic surface: 173.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02732692
PUBCHEM-ZINC00717515