MMsINC Database Search


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MMsINC code: MMs00075968

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

OC(=O)c1c2cc(ccc2nc(-c2ccccc2)c1CC(O)=O)C

InChI:

InChI=1/C19H15NO4/c1-11-7-8-15-13(9-11)17(19(23)24)14(10-16(21)22)18(20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0646 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -4.84279	SlogP: 3.53549	Reactive groups: 0

Topological Properties
Globularity: 0.0635595	Sterimol/B1: 3.24208	Sterimol/B2: 3.8402	Sterimol/B3: 4.34805
Sterimol/B4: 5.72089	Sterimol/L: 15.0854

Surface and Volume Properties
Accessible surface: 546.084	Positive charged surface: 292.506	Negative charged surface: 245.554	Volume: 297.375
Hydrophobic surface: 380.162	Hydrophilic surface: 165.922

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00075969
ASINEX-ZINC00106294