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NCID-ZINC01691464

MMsINC code: MMs02323539

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C([O-])c1ccc(NC(=O)C(NC(=O)C)Cc2ccccc2)cc1

InChI:

InChI=1/C18H18N2O4/c1-12(21)19-16(11-13-5-3-2-4-6-13)17(22)20-15-9-7-14(8-10-15)18(23)24/h2-10,16H,11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7439 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -3.82612	SlogP: 0.73597	Reactive groups: 0

Topological Properties
Globularity: 0.0468244	Sterimol/B1: 2.32058	Sterimol/B2: 2.7621	Sterimol/B3: 3.76167
Sterimol/B4: 8.30675	Sterimol/L: 17.3882

Surface and Volume Properties
Accessible surface: 574.938	Positive charged surface: 300.199	Negative charged surface: 274.739	Volume: 308.625
Hydrophobic surface: 416.123	Hydrophilic surface: 158.815

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:

MMs02323538
NCID-ZINC01691464