MMsINC Database Search


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MMsINC code: MMs02087039

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC(=O)C(N1CCCCC1)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H22N2O4/c1-12(20)13-6-5-7-14(10-13)18-16(21)11-15(17(22)23)19-8-3-2-4-9-19/h5-7,10,15H,2-4,8-9,11H2,1H3,(H,18,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3694 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.42904	SlogP: 2.1569	Reactive groups: 0

Topological Properties
Globularity: 0.0738347	Sterimol/B1: 2.68621	Sterimol/B2: 3.30173	Sterimol/B3: 4.47502
Sterimol/B4: 7.36263	Sterimol/L: 13.794

Surface and Volume Properties
Accessible surface: 560.538	Positive charged surface: 376.609	Negative charged surface: 183.93	Volume: 304.875
Hydrophobic surface: 411.44	Hydrophilic surface: 149.098

Pharmacophoric Properties
Hydrogen bond donors: 3	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.