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MMsINC code: MMs03950944

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(CC(O)=O)c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C16H15NO4/c1-11-3-2-4-12(9-11)16(20)17-13-5-7-14(8-6-13)21-10-15(18)19/h2-9H,10H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2303 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.87501	SlogP: 2.71072	Reactive groups: 0

Topological Properties
Globularity: 0.0138032	Sterimol/B1: 2.24228	Sterimol/B2: 2.40705	Sterimol/B3: 3.38613
Sterimol/B4: 5.79704	Sterimol/L: 18.9522

Surface and Volume Properties
Accessible surface: 539.284	Positive charged surface: 307.533	Negative charged surface: 231.752	Volume: 268.625
Hydrophobic surface: 391.637	Hydrophilic surface: 147.647

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs03950945
VITASM-ZINC00454699