MMsINC Database Search


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MMsINC code: MMs00919982

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)NCCCC

InChI:

InChI=1/C16H20N2O4/c1-4-5-8-17-16(19)12-10-14(22-18-12)11-6-7-13(20-2)15(9-11)21-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8578 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.87042	SlogP: 2.8887	Reactive groups: 0

Topological Properties
Globularity: 0.00796703	Sterimol/B1: 2.37542	Sterimol/B2: 2.37671	Sterimol/B3: 4.62082
Sterimol/B4: 4.90692	Sterimol/L: 20.6473

Surface and Volume Properties
Accessible surface: 594.593	Positive charged surface: 430.691	Negative charged surface: 163.902	Volume: 293.125
Hydrophobic surface: 470.655	Hydrophilic surface: 123.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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.