MMsINC Database Search


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MMsINC code: MMs01696527

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CC(=O)c1cc(n(C(C)C)c1C)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H23NO4/c1-12(2)20-13(3)10-17(14(20)4)18(21)11-24-16-8-6-15(7-9-16)19(22)23-5/h6-10,12H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1211 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.53467	SlogP: 3.82964	Reactive groups: 0

Topological Properties
Globularity: 0.0202845	Sterimol/B1: 2.14092	Sterimol/B2: 3.60268	Sterimol/B3: 3.61996
Sterimol/B4: 7.27206	Sterimol/L: 19.2392

Surface and Volume Properties
Accessible surface: 611.665	Positive charged surface: 396.867	Negative charged surface: 214.798	Volume: 332.25
Hydrophobic surface: 488.076	Hydrophilic surface: 123.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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.