MMsINC Database Search


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MMsINC code: MMs03521763

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(C)c(N(C(C(OC)=O)C)C(=O)Cc2ccccc2)c1C

InChI:

InChI=1/C17H20N2O4/c1-11-16(13(3)23-18-11)19(12(2)17(21)22-4)15(20)10-14-8-6-5-7-9-14/h5-9,12H,10H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.83 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.31886	SlogP: 2.42861	Reactive groups: 0

Topological Properties
Globularity: 0.225358	Sterimol/B1: 2.49468	Sterimol/B2: 3.54962	Sterimol/B3: 6.52622
Sterimol/B4: 6.97461	Sterimol/L: 14.6196

Surface and Volume Properties
Accessible surface: 543.997	Positive charged surface: 328.608	Negative charged surface: 215.389	Volume: 304.375
Hydrophobic surface: 463.278	Hydrophilic surface: 80.719

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

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.