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MMsINC code: MMs00464919

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

OC(=O)c1ccccc1NC(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C13H16N2O5/c1-7(2)10(12(18)19)15-13(20)14-9-6-4-3-5-8(9)11(16)17/h3-7,10H,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2711 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.12418	SlogP: 1.6155	Reactive groups: 0

Topological Properties
Globularity: 0.0911136	Sterimol/B1: 2.68927	Sterimol/B2: 3.70532	Sterimol/B3: 5.11563
Sterimol/B4: 6.12447	Sterimol/L: 13.919

Surface and Volume Properties
Accessible surface: 492.024	Positive charged surface: 305.859	Negative charged surface: 186.165	Volume: 252.625
Hydrophobic surface: 251.854	Hydrophilic surface: 240.17

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

MMs00464920
AURORAFEINCHEMIE-ZINC04061910