MMsINC Database Search


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MMsINC code: MMs01197205

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CC(=O)c1c(C)c(n(C)c1C)C(OCC)=O)c1ccccc1OC

InChI:

InChI=1/C19H23NO5/c1-6-24-19(22)18-12(2)17(13(3)20(18)4)14(21)11-25-16-10-8-7-9-15(16)23-5/h7-10H,6,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3704 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.25784	SlogP: 3.44814	Reactive groups: 0

Topological Properties
Globularity: 0.0755684	Sterimol/B1: 4.18391	Sterimol/B2: 4.33956	Sterimol/B3: 5.00204
Sterimol/B4: 5.08075	Sterimol/L: 18.9997

Surface and Volume Properties
Accessible surface: 640.015	Positive charged surface: 443.736	Negative charged surface: 196.279	Volume: 338.25
Hydrophobic surface: 532.249	Hydrophilic surface: 107.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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.