MMsINC Database Search


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MMsINC code: MMs01215994

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CC(=O)c1c(C)c(n(C)c1C)C(OCC)=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H23NO5/c1-6-24-19(22)18-12(2)17(13(3)20(18)4)16(21)11-25-15-9-7-8-14(10-15)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)=90.1612 kcal/mol

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

Topological Properties
Globularity: 0.0504899	Sterimol/B1: 3.3377	Sterimol/B2: 3.75409	Sterimol/B3: 5.42403
Sterimol/B4: 5.49727	Sterimol/L: 21.0596

Surface and Volume Properties
Accessible surface: 642.33	Positive charged surface: 437.987	Negative charged surface: 204.343	Volume: 341.625
Hydrophobic surface: 532.945	Hydrophilic surface: 109.385

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.