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MMsINC code: MMs02847103

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H16N2O4/c21-16-10-12(11-20(16)13-6-2-1-3-7-13)17(22)19-15-9-5-4-8-14(15)18(23)24/h1-9,12H,10-11H2,(H,19,22)(H,23,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2093 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -3.4945	SlogP: 1.0417	Reactive groups: 0

Topological Properties
Globularity: 0.0200866	Sterimol/B1: 2.73177	Sterimol/B2: 3.24273	Sterimol/B3: 3.8163
Sterimol/B4: 5.31932	Sterimol/L: 17.9764

Surface and Volume Properties
Accessible surface: 552.886	Positive charged surface: 290.419	Negative charged surface: 262.467	Volume: 298.375
Hydrophobic surface: 411.798	Hydrophilic surface: 141.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02847102
PUBCHEM-ZINC02007474