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MMsINC code: MMs00915698

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2)C

InChI:

InChI=1/C20H20N2O4/c1-12-8-9-17(26-3)15(10-12)21-18(23)11-14-13-6-4-5-7-16(13)22(2)19(14)20(24)25/h4-10H,11H2,1-3H3,(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)=52.4033 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.50732	SlogP: 2.39919	Reactive groups: 0

Topological Properties
Globularity: 0.0996513	Sterimol/B1: 2.28324	Sterimol/B2: 2.63291	Sterimol/B3: 5.31761
Sterimol/B4: 8.02381	Sterimol/L: 15.0762

Surface and Volume Properties
Accessible surface: 572.032	Positive charged surface: 359.968	Negative charged surface: 207.703	Volume: 333.625
Hydrophobic surface: 486.645	Hydrophilic surface: 85.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00915697
CHEMDIV-ZINC03660311