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MMsINC code: MMs02687481

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(C)c1ccc(cc1)-c1cc(ccc1)C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-22-15-7-5-12(6-8-15)13-3-2-4-14(11-13)17(21)18-10-9-16(19)20/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1898 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.14598	SlogP: 1.232	Reactive groups: 0

Topological Properties
Globularity: 0.028617	Sterimol/B1: 2.72323	Sterimol/B2: 3.01052	Sterimol/B3: 3.36664
Sterimol/B4: 6.8512	Sterimol/L: 19.6843

Surface and Volume Properties
Accessible surface: 560.736	Positive charged surface: 337.273	Negative charged surface: 219.582	Volume: 286.25
Hydrophobic surface: 408.133	Hydrophilic surface: 152.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02687480
PUBCHEM-ZINC00464613