MMsINC Database Search


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MMsINC code: MMs01366304

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)Nc1cc2CCCc2cc1

InChI:

InChI=1/C19H21NO4/c1-22-16-11-18(24-3)17(23-2)10-15(16)19(21)20-14-8-7-12-5-4-6-13(12)9-14/h7-11H,4-6H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.293 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.86703	SlogP: 3.45334	Reactive groups: 0

Topological Properties
Globularity: 0.0289503	Sterimol/B1: 2.40064	Sterimol/B2: 2.78362	Sterimol/B3: 3.5133
Sterimol/B4: 9.58937	Sterimol/L: 17.563

Surface and Volume Properties
Accessible surface: 606.934	Positive charged surface: 472.593	Negative charged surface: 134.341	Volume: 317.5
Hydrophobic surface: 554.735	Hydrophilic surface: 52.199

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.