MMsINC Database Search


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MMsINC code: MMs00920157

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)ccc1OC)C(=O)N1CCCCC1

InChI:

InChI=1/C17H20N2O4/c1-21-12-6-7-15(22-2)13(10-12)16-11-14(18-23-16)17(20)19-8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.591 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.47438	SlogP: 2.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0474261	Sterimol/B1: 2.50847	Sterimol/B2: 3.21896	Sterimol/B3: 4.355
Sterimol/B4: 8.42903	Sterimol/L: 16.6238

Surface and Volume Properties
Accessible surface: 577.502	Positive charged surface: 435.843	Negative charged surface: 141.659	Volume: 300.25
Hydrophobic surface: 508.548	Hydrophilic surface: 68.954

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.