MMsINC Database Search


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MMsINC code: MMs03817630

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

OC(=O)C(NCCCO)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C15H22N2O4/c1-2-11-4-6-12(7-5-11)17-14(19)10-13(15(20)21)16-8-3-9-18/h4-7,13,16,18H,2-3,8-10H2,1H3,(H,17,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5912 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.22004	SlogP: 1.00277	Reactive groups: 0

Topological Properties
Globularity: 0.0569157	Sterimol/B1: 2.46834	Sterimol/B2: 4.53325	Sterimol/B3: 5.21238
Sterimol/B4: 6.2637	Sterimol/L: 16.221

Surface and Volume Properties
Accessible surface: 584.133	Positive charged surface: 405.549	Negative charged surface: 178.584	Volume: 288.625
Hydrophobic surface: 376.842	Hydrophilic surface: 207.291

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.