MMsINC Database Search


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MMsINC code: MMs00490763

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)c1cccc(NC(=O)C)c1O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2032 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.82036	SlogP: 2.87822	Reactive groups: 0

Topological Properties
Globularity: 0.0528087	Sterimol/B1: 2.42958	Sterimol/B2: 2.48088	Sterimol/B3: 4.76109
Sterimol/B4: 6.45836	Sterimol/L: 16.7297

Surface and Volume Properties
Accessible surface: 537.294	Positive charged surface: 320.153	Negative charged surface: 217.141	Volume: 269.625
Hydrophobic surface: 428.191	Hydrophilic surface: 109.103

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

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Ions/Tautomers related molecules: no related molecules available.