MMsINC Database Search


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MMsINC code: MMs01231124

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1c(cc(cc1C)C)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H21NO4/c1-12-9-13(2)18(14(3)10-12)20-17(21)11-24-16-7-5-15(6-8-16)19(22)23-4/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.256 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.60828	SlogP: 3.41596	Reactive groups: 0

Topological Properties
Globularity: 0.0275577	Sterimol/B1: 2.84641	Sterimol/B2: 3.77717	Sterimol/B3: 3.7782
Sterimol/B4: 5.33748	Sterimol/L: 20.2743

Surface and Volume Properties
Accessible surface: 618.693	Positive charged surface: 404.093	Negative charged surface: 214.6	Volume: 322.375
Hydrophobic surface: 539.498	Hydrophilic surface: 79.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.