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MMsINC code: MMs00451156

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

OC(CNC(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C13H18N2O4/c1-9(16)8-14-13(19)15-11(12(17)18)7-10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2733 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.55421	SlogP: 0.36227	Reactive groups: 1

Topological Properties
Globularity: 0.0921661	Sterimol/B1: 2.83683	Sterimol/B2: 4.02997	Sterimol/B3: 4.63528
Sterimol/B4: 7.10156	Sterimol/L: 13.6571

Surface and Volume Properties
Accessible surface: 516.916	Positive charged surface: 325.641	Negative charged surface: 191.275	Volume: 255.25
Hydrophobic surface: 316.038	Hydrophilic surface: 200.878

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00451157
AURORAFEINCHEMIE-ZINC02130473