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MMsINC code: MMs00447413

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(C)c1cc(NC(=O)NC(Cc2ccccc2)C(=O)[O-])ccc1

InChI:

InChI=1/C18H18N2O4/c1-12(21)14-8-5-9-15(11-14)19-18(24)20-16(17(22)23)10-13-6-3-2-4-7-13/h2-9,11,16H,10H2,1H3,(H,22,23)(H2,19,20,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0155 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -3.82612	SlogP: 1.37187	Reactive groups: 0

Topological Properties
Globularity: 0.107031	Sterimol/B1: 2.74239	Sterimol/B2: 4.36968	Sterimol/B3: 5.1452
Sterimol/B4: 6.571	Sterimol/L: 14.7428

Surface and Volume Properties
Accessible surface: 568.837	Positive charged surface: 314.016	Negative charged surface: 254.822	Volume: 311
Hydrophobic surface: 401.47	Hydrophilic surface: 167.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00447412
AURORAFEINCHEMIE-ZINC00537301