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ACROSORGANICS-ZINC00080832

MMsINC code: MMs00003812

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7485 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -3.98339	SlogP: 2.02167	Reactive groups: 0

Topological Properties
Globularity: 0.147746	Sterimol/B1: 3.12568	Sterimol/B2: 4.4616	Sterimol/B3: 5.37703
Sterimol/B4: 5.87459	Sterimol/L: 13.9097

Surface and Volume Properties
Accessible surface: 555.045	Positive charged surface: 312.301	Negative charged surface: 239.514	Volume: 320.125
Hydrophobic surface: 383.71	Hydrophilic surface: 171.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00003811
ACROSORGANICS-ZINC00080832