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MMsINC code: MMs03193359

Type: Ionized
Formula: C₁₇H₁₃NO₆-2

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C17H15NO6/c1-2-24-14-6-4-3-5-13(14)15(19)18-12-8-10(16(20)21)7-11(9-12)17(22)23/h3-9H,2H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3216 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -4.19216	SlogP: 0.0646	Reactive groups: 0

Topological Properties
Globularity: 0.0572945	Sterimol/B1: 2.31807	Sterimol/B2: 2.54284	Sterimol/B3: 4.10666
Sterimol/B4: 8.54398	Sterimol/L: 14.863

Surface and Volume Properties
Accessible surface: 563.902	Positive charged surface: 269.786	Negative charged surface: 294.116	Volume: 291.75
Hydrophobic surface: 327.286	Hydrophilic surface: 236.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03193358
PUBCHEM-ZINC05049186