MMsINC Database Search


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MMsINC code: MMs02911236

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C13H18N2O4/c1-9-4-2-3-5-10(9)15-12(17)8-11(13(18)19)14-6-7-16/h2-5,11,14,16H,6-8H2,1H3,(H,15,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3592 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.1896	SlogP: 0.35872	Reactive groups: 0

Topological Properties
Globularity: 0.0369897	Sterimol/B1: 2.61716	Sterimol/B2: 3.11415	Sterimol/B3: 3.44822
Sterimol/B4: 7.02071	Sterimol/L: 13.3425

Surface and Volume Properties
Accessible surface: 505.342	Positive charged surface: 347.299	Negative charged surface: 158.044	Volume: 253.125
Hydrophobic surface: 340.029	Hydrophilic surface: 165.313

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.