MMsINC Database Search


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MMsINC code: MMs00450784

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)NC(C(C)C)C(OC)=O

InChI:

InChI=1/C15H22N2O4/c1-10(2)13(14(18)21-4)17-15(19)16-9-11-5-7-12(20-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H2,16,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3469 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.56153	SlogP: 1.9584	Reactive groups: 1

Topological Properties
Globularity: 0.0600716	Sterimol/B1: 2.38228	Sterimol/B2: 3.35539	Sterimol/B3: 3.95221
Sterimol/B4: 7.3264	Sterimol/L: 18.1714

Surface and Volume Properties
Accessible surface: 567.537	Positive charged surface: 418.537	Negative charged surface: 149	Volume: 289.125
Hydrophobic surface: 438.028	Hydrophilic surface: 129.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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.