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MMsINC code: MMs00657019

Type: Ionized
Formula: C₂₀H₁₇N₂O₃-

SMILES:

O=C(N)c1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C20H18N2O3/c21-20(25)15-6-8-16(9-7-15)22-17(11-13-19(23)24)10-12-18(22)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H2,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5988 kcal/mol

Physical Properties
Molecular Weight: 333.367 g/mol	logS: -4.51943	SlogP: 1.92567	Reactive groups: 0

Topological Properties
Globularity: 0.11053	Sterimol/B1: 3.27842	Sterimol/B2: 3.76709	Sterimol/B3: 5.94011
Sterimol/B4: 7.17013	Sterimol/L: 14.6405

Surface and Volume Properties
Accessible surface: 580.751	Positive charged surface: 316.872	Negative charged surface: 263.879	Volume: 321.625
Hydrophobic surface: 374.542	Hydrophilic surface: 206.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00657018
CHEMBRIDGE-ZINC01066133