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MMsINC code: MMs00836883

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(CC(=O)Nc1ccccc1C(O)=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H15NO5/c1-21-11-5-4-6-12(9-11)22-10-15(18)17-14-8-3-2-7-13(14)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)=92.1045 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.45147	SlogP: 2.4109	Reactive groups: 0

Topological Properties
Globularity: 0.0111687	Sterimol/B1: 2.13859	Sterimol/B2: 3.05608	Sterimol/B3: 4.04287
Sterimol/B4: 5.64678	Sterimol/L: 17.854

Surface and Volume Properties
Accessible surface: 551.253	Positive charged surface: 347.631	Negative charged surface: 203.623	Volume: 276
Hydrophobic surface: 410.144	Hydrophilic surface: 141.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00836884
CHEMDIV-ZINC00187413