MMsINC Database Search


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MMsINC code: MMs03420501

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C(=O)C)C1N(C(=O)NCc2ccccc2)C(=O)C1(C)C

InChI:

InChI=1/C15H18N2O4/c1-10(18)21-13-15(2,3)12(19)17(13)14(20)16-9-11-7-5-4-6-8-11/h4-8,13H,9H2,1-3H3,(H,16,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.1394 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.38411	SlogP: 1.9202	Reactive groups: 0

Topological Properties
Globularity: 0.0989392	Sterimol/B1: 2.32818	Sterimol/B2: 3.59013	Sterimol/B3: 3.88503
Sterimol/B4: 8.27222	Sterimol/L: 15.0365

Surface and Volume Properties
Accessible surface: 550.661	Positive charged surface: 326.147	Negative charged surface: 214.503	Volume: 278.625
Hydrophobic surface: 413.244	Hydrophilic surface: 137.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.