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MMsINC code: MMs00468538

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)CCC(O)=O

InChI:

InChI=1/C16H18N2O5/c19-14(18-13(16(22)23)6-8-15(20)21)7-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,13,17H,5-8H2,(H,18,19)(H,20,21)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5773 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -1.83967	SlogP: 1.53467	Reactive groups: 0

Topological Properties
Globularity: 0.0419368	Sterimol/B1: 2.60284	Sterimol/B2: 3.43928	Sterimol/B3: 3.60054
Sterimol/B4: 7.20819	Sterimol/L: 15.8037

Surface and Volume Properties
Accessible surface: 579.675	Positive charged surface: 345.291	Negative charged surface: 229.665	Volume: 290.875
Hydrophobic surface: 311.812	Hydrophilic surface: 267.863

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs00468539
AURORAFEINCHEMIE-ZINC04090350