MMsINC Database Search


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MMsINC code: MMs00630343

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H21NO4/c1-5-12-6-8-13(9-7-12)19-18(20)14-10-16(22-3)17(23-4)11-15(14)21-2/h6-11H,5H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.708 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.49515	SlogP: 3.52707	Reactive groups: 0

Topological Properties
Globularity: 0.0231567	Sterimol/B1: 2.42515	Sterimol/B2: 3.75476	Sterimol/B3: 4.97175
Sterimol/B4: 7.16055	Sterimol/L: 18.3755

Surface and Volume Properties
Accessible surface: 596.231	Positive charged surface: 451.955	Negative charged surface: 144.276	Volume: 311
Hydrophobic surface: 517.671	Hydrophilic surface: 78.56

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.