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MMsINC code: MMs01732469

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H16N2O4/c1-11-2-6-13(7-3-11)19-15-10-16(21)20(17(15)22)14-8-4-12(5-9-14)18(23)24/h2-9,15,19H,10H2,1H3,(H,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1612 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -4.19362	SlogP: 1.10252	Reactive groups: 0

Topological Properties
Globularity: 0.0610536	Sterimol/B1: 3.52355	Sterimol/B2: 3.55373	Sterimol/B3: 3.67507
Sterimol/B4: 6.89014	Sterimol/L: 17.6355

Surface and Volume Properties
Accessible surface: 561.41	Positive charged surface: 287.993	Negative charged surface: 273.416	Volume: 299.625
Hydrophobic surface: 397.789	Hydrophilic surface: 163.621

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:

MMs01732468
IBS-ZINC00202599