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MMsINC code: MMs00836013

Type: Ionized
Formula: C₁₇H₁₁NO₆-2

SMILES:

O=C(C)c1ccc(NC(=O)c2ccc(cc2C(=O)[O-])C(=O)[O-])cc1

InChI:

InChI=1/C17H13NO6/c1-9(19)10-2-5-12(6-3-10)18-15(20)13-7-4-11(16(21)22)8-14(13)17(23)24/h2-8H,1H3,(H,18,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0572 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -4.12684	SlogP: -0.1315	Reactive groups: 0

Topological Properties
Globularity: 0.0106358	Sterimol/B1: 2.5073	Sterimol/B2: 3.42024	Sterimol/B3: 3.89955
Sterimol/B4: 4.72784	Sterimol/L: 18.3423

Surface and Volume Properties
Accessible surface: 536.467	Positive charged surface: 232.496	Negative charged surface: 303.971	Volume: 280.75
Hydrophobic surface: 307.063	Hydrophilic surface: 229.404

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:

MMs00836012
CHEMDIV-ZINC00179517