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MMsINC code: MMs00844456

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(O)=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6482 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.56156	SlogP: 2.71072	Reactive groups: 0

Topological Properties
Globularity: 0.0214746	Sterimol/B1: 2.27407	Sterimol/B2: 2.57367	Sterimol/B3: 3.49698
Sterimol/B4: 6.80218	Sterimol/L: 16.4093

Surface and Volume Properties
Accessible surface: 535.154	Positive charged surface: 315.008	Negative charged surface: 220.146	Volume: 269.5
Hydrophobic surface: 391.77	Hydrophilic surface: 143.384

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

MMs00844457
CHEMDIV-ZINC00225733