MMsINC Database Search


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MMsINC code: MMs00489137

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

OC1CC(N(C1)C(OC(C)(C)C)=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H24N2O4/c1-11-5-7-12(8-6-11)18-15(21)14-9-13(20)10-19(14)16(22)23-17(2,3)4/h5-8,13-14,20H,9-10H2,1-4H3,(H,18,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2998 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -3.33399	SlogP: 2.30382	Reactive groups: 0

Topological Properties
Globularity: 0.1024	Sterimol/B1: 3.0714	Sterimol/B2: 3.67391	Sterimol/B3: 4.66244
Sterimol/B4: 8.06573	Sterimol/L: 15.9008

Surface and Volume Properties
Accessible surface: 609.011	Positive charged surface: 415.763	Negative charged surface: 193.249	Volume: 315.25
Hydrophobic surface: 466.245	Hydrophilic surface: 142.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.