MMsINC Database Search


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MMsINC code: MMs00112819

Type: Tautomer
Formula: C₁₆H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)/C(/O)=C\C(=O)Nc1ccccc1

InChI:

InChI=1/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(18)11-16(19)17-13-5-3-2-4-6-13/h2-11,18H,1H3,(H,17,19)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4359 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.58515	SlogP: 3.2328	Reactive groups: 0

Topological Properties
Globularity: 0.118704	Sterimol/B1: 2.36073	Sterimol/B2: 2.68108	Sterimol/B3: 4.31033
Sterimol/B4: 8.97327	Sterimol/L: 13.0428

Surface and Volume Properties
Accessible surface: 519.941	Positive charged surface: 332.841	Negative charged surface: 187.1	Volume: 261.75
Hydrophobic surface: 437.577	Hydrophilic surface: 82.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00112815
ASINEX-ZINC00298402