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MMsINC code: MMs00925173

Type: Ionized
Formula: C₁₇H₁₇N₂O₆-

SMILES:

O=C1N(C2CCN(CC2)C(OCC)=O)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C17H18N2O6/c1-2-25-17(24)18-7-5-11(6-8-18)19-14(20)12-4-3-10(16(22)23)9-13(12)15(19)21/h3-4,9,11H,2,5-8H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0282 kcal/mol

Physical Properties
Molecular Weight: 345.331 g/mol	logS: -3.18757	SlogP: 0.267	Reactive groups: 0

Topological Properties
Globularity: 0.0587264	Sterimol/B1: 2.45327	Sterimol/B2: 2.67117	Sterimol/B3: 4.40264
Sterimol/B4: 6.02124	Sterimol/L: 18.8847

Surface and Volume Properties
Accessible surface: 579.739	Positive charged surface: 353.396	Negative charged surface: 226.343	Volume: 305.75
Hydrophobic surface: 362.423	Hydrophilic surface: 217.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00925172
CHEMDIV-ZINC04077828