MMsINC Database Search


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MMsINC code: MMs00447573

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)NC(Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C17H24N2O4/c1-12-10-19(11-13(2)23-12)17(21)18-15(16(20)22-3)9-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,18,21)/t12-,13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6991 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.68178	SlogP: 1.58947	Reactive groups: 0

Topological Properties
Globularity: 0.180461	Sterimol/B1: 2.31582	Sterimol/B2: 4.50641	Sterimol/B3: 6.2228
Sterimol/B4: 8.35914	Sterimol/L: 12.9578

Surface and Volume Properties
Accessible surface: 582.532	Positive charged surface: 412.214	Negative charged surface: 170.318	Volume: 316.25
Hydrophobic surface: 478.353	Hydrophilic surface: 104.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.