MMsINC Database Search


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MMsINC code: MMs01225800

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC(=O)CC1(CCCC1)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H22N2O4/c1-12(20)18-13-4-6-14(7-5-13)19-15(21)10-17(11-16(22)23)8-2-3-9-17/h4-7H,2-3,8-11H2,1H3,(H,18,20)(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.675 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.71671	SlogP: 3.0087	Reactive groups: 0

Topological Properties
Globularity: 0.0759872	Sterimol/B1: 2.92869	Sterimol/B2: 4.49182	Sterimol/B3: 4.80474
Sterimol/B4: 5.49446	Sterimol/L: 17.7457

Surface and Volume Properties
Accessible surface: 568.709	Positive charged surface: 378.21	Negative charged surface: 190.499	Volume: 304
Hydrophobic surface: 410.692	Hydrophilic surface: 158.017

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

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

MMs01225801
ENAMINE-ZINC00155558