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MMsINC code: MMs00472503

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C13H18N2O3/c1-9(2)14-13(18)15-11(12(16)17)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5672 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.08396	SlogP: 1.38987	Reactive groups: 1

Topological Properties
Globularity: 0.133617	Sterimol/B1: 2.94626	Sterimol/B2: 3.95315	Sterimol/B3: 5.14721
Sterimol/B4: 6.52379	Sterimol/L: 12.7246

Surface and Volume Properties
Accessible surface: 497.853	Positive charged surface: 310.406	Negative charged surface: 187.448	Volume: 248.25
Hydrophobic surface: 327.021	Hydrophilic surface: 170.832

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

MMs00472504
AURORAFEINCHEMIE-ZINC05158249