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MMsINC code: MMs03486195

Type: Ionized
Formula: C₂₀H₁₇N₂O₄-

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C20H18N2O4/c1-12(20(24)25)21-19(23)16-11-18(13-7-9-14(26-2)10-8-13)22-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H,21,23)(H,24,25)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9939 kcal/mol

Physical Properties
Molecular Weight: 349.366 g/mol	logS: -5.14861	SlogP: 1.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0462727	Sterimol/B1: 2.38746	Sterimol/B2: 2.89713	Sterimol/B3: 5.06382
Sterimol/B4: 10.7137	Sterimol/L: 15.3916

Surface and Volume Properties
Accessible surface: 611.6	Positive charged surface: 346.196	Negative charged surface: 255.521	Volume: 331
Hydrophobic surface: 453.502	Hydrophilic surface: 158.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03486194
PUBCHEM-ZINC06007861