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MMsINC code: MMs00643446

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(=O)[O-])c2CCNC(=O)C)cc1

InChI:

InChI=1/C20H20N2O4/c1-13(23)21-10-9-16-17-11-15(26-12-14-5-3-2-4-6-14)7-8-18(17)22-19(16)20(24)25/h2-8,11,22H,9-10,12H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2541 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.09079	SlogP: 2.05537	Reactive groups: 0

Topological Properties
Globularity: 0.0300593	Sterimol/B1: 2.48968	Sterimol/B2: 2.85282	Sterimol/B3: 3.29841
Sterimol/B4: 10.1121	Sterimol/L: 16.6248

Surface and Volume Properties
Accessible surface: 632.032	Positive charged surface: 365.389	Negative charged surface: 262.015	Volume: 336.625
Hydrophobic surface: 469.456	Hydrophilic surface: 162.576

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00643445
CHEMBRIDGE-ZINC00754315