MMsINC Database Search


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MMsINC code: MMs01241308

Type: Tautomer
Formula: C₁₆H₁₃NO₄

SMILES:

O1c2cc(N/C(/O)=C/C(=O)c3ccccc3)ccc2OC1

InChI:

InChI=1/C16H13NO4/c18-13(11-4-2-1-3-5-11)9-16(19)17-12-6-7-14-15(8-12)21-10-20-14/h1-9,17,19H,10H2/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6771 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.47155	SlogP: 3.1095	Reactive groups: 1

Topological Properties
Globularity: 0.0215095	Sterimol/B1: 2.84178	Sterimol/B2: 3.10619	Sterimol/B3: 3.86542
Sterimol/B4: 4.13374	Sterimol/L: 17.333

Surface and Volume Properties
Accessible surface: 509.75	Positive charged surface: 298.125	Negative charged surface: 211.625	Volume: 257.875
Hydrophobic surface: 381.954	Hydrophilic surface: 127.796

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01241305
ENAMINE-ZINC01466003