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MMsINC code: MMs02630875

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=O)C(CNC(=O)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O3/c1-8(16)14-7-11(13(17)18)10-6-15-12-5-3-2-4-9(10)12/h2-6,11,15H,7H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2438 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.76014	SlogP: 1.4722	Reactive groups: 0

Topological Properties
Globularity: 0.128019	Sterimol/B1: 3.4337	Sterimol/B2: 3.44284	Sterimol/B3: 4.97911
Sterimol/B4: 5.02311	Sterimol/L: 14.5414

Surface and Volume Properties
Accessible surface: 473.292	Positive charged surface: 276.14	Negative charged surface: 192.583	Volume: 230.25
Hydrophobic surface: 301.28	Hydrophilic surface: 172.012

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02630876
PUBCHEM-ZINC00058135