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MMsINC code: MMs02965133

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

o1cccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NC(C(O)=O)C

InChI:

InChI=1/C17H16N2O5/c1-11(17(22)23)18-15(20)13(10-12-6-3-2-4-7-12)19-16(21)14-8-5-9-24-14/h2-11H,1H3,(H,18,20)(H,19,21)(H,22,23)/b13-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9755 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.11747	SlogP: 1.6398	Reactive groups: 0

Topological Properties
Globularity: 0.0539272	Sterimol/B1: 2.23168	Sterimol/B2: 4.29654	Sterimol/B3: 4.71229
Sterimol/B4: 8.24836	Sterimol/L: 15.1503

Surface and Volume Properties
Accessible surface: 572.086	Positive charged surface: 298.767	Negative charged surface: 273.32	Volume: 301
Hydrophobic surface: 393.295	Hydrophilic surface: 178.791

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02965134
PUBCHEM-ZINC02949606