MMsINC Database Search


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MMsINC code: MMs02658561

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)c1cc(OC)ccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H15NO4/c1-11(18)17-13-6-8-14(9-7-13)21-16(19)12-4-3-5-15(10-12)20-2/h3-10H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1264 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.75877	SlogP: 2.8728	Reactive groups: 0

Topological Properties
Globularity: 0.0405158	Sterimol/B1: 2.85406	Sterimol/B2: 2.95507	Sterimol/B3: 4.50784
Sterimol/B4: 5.10465	Sterimol/L: 18.3725

Surface and Volume Properties
Accessible surface: 545.121	Positive charged surface: 340.762	Negative charged surface: 204.359	Volume: 270.625
Hydrophobic surface: 452.579	Hydrophilic surface: 92.542

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

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Ions/Tautomers related molecules: no related molecules available.