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MMsINC code: MMs03512040

Type: Ionized
Formula: C₁₇H₁₇N₂O₄-

SMILES:

OC(C(NC(=O)Cc1ccccc1)C(=O)[O-])c1cc(N)ccc1

InChI:

InChI=1/C17H18N2O4/c18-13-8-4-7-12(10-13)16(21)15(17(22)23)19-14(20)9-11-5-2-1-3-6-11/h1-8,10,15-16,21H,9,18H2,(H,19,20)(H,22,23)/p-1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3318 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -3.13501	SlogP: -0.12493	Reactive groups: 0

Topological Properties
Globularity: 0.140885	Sterimol/B1: 3.42545	Sterimol/B2: 3.8372	Sterimol/B3: 4.83953
Sterimol/B4: 6.41261	Sterimol/L: 14.7916

Surface and Volume Properties
Accessible surface: 547.969	Positive charged surface: 308.616	Negative charged surface: 239.353	Volume: 296.25
Hydrophobic surface: 356.693	Hydrophilic surface: 191.276

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03512039
PUBCHEM-ZINC06045519