MMsINC Database Search


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MMsINC code: MMs01600447

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccccc1CN(C(=O)COC(=O)c1ncccc1)C

InChI:

InChI=1/C17H18N2O4/c1-19(11-13-7-3-4-9-15(13)22-2)16(20)12-23-17(21)14-8-5-6-10-18-14/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.646 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.54625	SlogP: 2.172	Reactive groups: 0

Topological Properties
Globularity: 0.0567878	Sterimol/B1: 2.2985	Sterimol/B2: 3.54714	Sterimol/B3: 3.70529
Sterimol/B4: 8.01703	Sterimol/L: 16.7482

Surface and Volume Properties
Accessible surface: 571.057	Positive charged surface: 408.419	Negative charged surface: 162.637	Volume: 303.5
Hydrophobic surface: 487.532	Hydrophilic surface: 83.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.