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MMsINC code: MMs02917920

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C(NNC(=O)c1ccccc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C15H16N2O4/c18-13(10-6-2-1-3-7-10)16-17-14(19)11-8-4-5-9-12(11)15(20)21/h1-7,11-12H,8-9H2,(H,16,18)(H,17,19)(H,20,21)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6401 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.00325	SlogP: -0.2201	Reactive groups: 0

Topological Properties
Globularity: 0.0376523	Sterimol/B1: 2.78266	Sterimol/B2: 3.8531	Sterimol/B3: 4.61121
Sterimol/B4: 4.70239	Sterimol/L: 16.5001

Surface and Volume Properties
Accessible surface: 522.636	Positive charged surface: 278.37	Negative charged surface: 244.266	Volume: 265.625
Hydrophobic surface: 328.634	Hydrophilic surface: 194.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02917919
PUBCHEM-ZINC02758402