MMsINC Database Search


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MMsINC code: MMs00919983

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)NC(CC)C

InChI:

InChI=1/C16H20N2O4/c1-5-10(2)17-16(19)12-9-14(22-18-12)11-6-7-13(20-3)15(8-11)21-4/h6-10H,5H2,1-4H3,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7309 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.68241	SlogP: 2.8871	Reactive groups: 0

Topological Properties
Globularity: 0.0367358	Sterimol/B1: 2.14548	Sterimol/B2: 4.54391	Sterimol/B3: 4.93861
Sterimol/B4: 5.45879	Sterimol/L: 18.0894

Surface and Volume Properties
Accessible surface: 581.143	Positive charged surface: 406.866	Negative charged surface: 174.277	Volume: 295.125
Hydrophobic surface: 453.288	Hydrophilic surface: 127.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.