MMsINC Database Search


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MMsINC code: MMs01474475

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCC(C)C)=O)c1C

InChI:

InChI=1/C17H20N2O4/c1-11(2)9-18-14(20)10-22-17(21)15-12(3)23-19-16(15)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5768 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -4.02485	SlogP: 2.57902	Reactive groups: 0

Topological Properties
Globularity: 0.0412097	Sterimol/B1: 2.28331	Sterimol/B2: 2.89469	Sterimol/B3: 3.92687
Sterimol/B4: 10.2245	Sterimol/L: 16.6217

Surface and Volume Properties
Accessible surface: 602.63	Positive charged surface: 349.757	Negative charged surface: 252.873	Volume: 307.5
Hydrophobic surface: 455.786	Hydrophilic surface: 146.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.