MMsINC Database Search


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MMsINC code: MMs02272724

Type: Tautomer
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)/C(/O)=C\1/c2c(CCN(C)C/1=O)cccc2

InChI:

InChI=1/C19H17NO4/c1-20-9-8-12-4-2-3-5-14(12)17(19(20)22)18(21)13-6-7-15-16(10-13)24-11-23-15/h2-7,10,21H,8-9,11H2,1H3/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.103 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -3.52138	SlogP: 2.85607	Reactive groups: 0

Topological Properties
Globularity: 0.10978	Sterimol/B1: 3.03501	Sterimol/B2: 3.4299	Sterimol/B3: 3.81631
Sterimol/B4: 7.6412	Sterimol/L: 14.9699

Surface and Volume Properties
Accessible surface: 522.861	Positive charged surface: 363.264	Negative charged surface: 159.596	Volume: 301.75
Hydrophobic surface: 399.071	Hydrophilic surface: 123.79

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02272723
NCID-ZINC01626114