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MMsINC code: MMs01944041

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.36 kcal/mol

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

Topological Properties
Globularity: 0.0454544	Sterimol/B1: 2.53848	Sterimol/B2: 3.15292	Sterimol/B3: 3.49408
Sterimol/B4: 6.6892	Sterimol/L: 15.5427

Surface and Volume Properties
Accessible surface: 523.387	Positive charged surface: 329.428	Negative charged surface: 189.24	Volume: 257.625
Hydrophobic surface: 299.261	Hydrophilic surface: 224.126

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

MMs01944042
IBS-ZINC05352604