MMsINC Database Search


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MMsINC code: MMs03495715

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(CCN)C)C(O)=O

InChI:

InChI=1/C15H22N2O4/c1-11(7-8-16)9-13(14(18)19)17-15(20)21-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3,(H,17,20)(H,18,19)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0678 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.41556	SlogP: 2.0074	Reactive groups: 0

Topological Properties
Globularity: 0.0937994	Sterimol/B1: 2.44894	Sterimol/B2: 4.56114	Sterimol/B3: 5.68924
Sterimol/B4: 6.70669	Sterimol/L: 15.1114

Surface and Volume Properties
Accessible surface: 582.141	Positive charged surface: 378.698	Negative charged surface: 203.443	Volume: 289.125
Hydrophobic surface: 355.412	Hydrophilic surface: 226.729

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.