MMsINC Database Search


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MMsINC code: MMs00112817

Type: Tautomer
Formula: C₁₆H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)CC(=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/h2-10H,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9792 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.61852	SlogP: 2.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0113075	Sterimol/B1: 2.53824	Sterimol/B2: 2.69624	Sterimol/B3: 2.88571
Sterimol/B4: 5.27417	Sterimol/L: 18.482

Surface and Volume Properties
Accessible surface: 522.337	Positive charged surface: 329.424	Negative charged surface: 192.913	Volume: 263.625
Hydrophobic surface: 442.475	Hydrophilic surface: 79.862

Pharmacophoric Properties
Hydrogen bond donors: 1	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