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MMsINC code: MMs01081207

Type: Ionized
Formula: C₁₆H₁₅N₂O₄-

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1ccc(N)cc1)C(=O)[O-]

InChI:

InChI=1/C16H16N2O4/c1-22-14-7-4-11(16(20)21)9-13(14)18-15(19)8-10-2-5-12(17)6-3-10/h2-7,9H,8,17H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6014 kcal/mol

Physical Properties
Molecular Weight: 299.306 g/mol	logS: -3.41745	SlogP: 0.82207	Reactive groups: 0

Topological Properties
Globularity: 0.0816565	Sterimol/B1: 2.49103	Sterimol/B2: 3.63372	Sterimol/B3: 4.28489
Sterimol/B4: 9.11798	Sterimol/L: 15.5155

Surface and Volume Properties
Accessible surface: 550.56	Positive charged surface: 337.235	Negative charged surface: 213.325	Volume: 280.5
Hydrophobic surface: 359.207	Hydrophilic surface: 191.353

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01081206
CHEMSTAR-ZINC02388879