MMsINC Database Search


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MMsINC code: MMs00920145

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)ccc1OC)C(=O)N1CCCCC1C

InChI:

InChI=1/C18H22N2O4/c1-12-6-4-5-9-20(12)18(21)15-11-17(24-19-15)14-10-13(22-2)7-8-16(14)23-3/h7-8,10-12H,4-6,9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.461 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.80159	SlogP: 3.3734	Reactive groups: 0

Topological Properties
Globularity: 0.0467291	Sterimol/B1: 2.43951	Sterimol/B2: 2.78018	Sterimol/B3: 4.83663
Sterimol/B4: 7.90635	Sterimol/L: 16.7674

Surface and Volume Properties
Accessible surface: 593	Positive charged surface: 450.226	Negative charged surface: 142.774	Volume: 316.375
Hydrophobic surface: 521.181	Hydrophilic surface: 71.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.