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MMsINC code: MMs01944039

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C14H16N2O4/c17-8-12(14(19)20)16-13(18)6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15,17H,5-6,8H2,(H,16,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4734 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.5576	SlogP: 0.66217	Reactive groups: 0

Topological Properties
Globularity: 0.0519956	Sterimol/B1: 2.56022	Sterimol/B2: 3.47003	Sterimol/B3: 3.67915
Sterimol/B4: 6.87951	Sterimol/L: 15.9461

Surface and Volume Properties
Accessible surface: 522.185	Positive charged surface: 328.672	Negative charged surface: 188.793	Volume: 255.875
Hydrophobic surface: 298.903	Hydrophilic surface: 223.282

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01944040
IBS-ZINC05352600