MMsINC Database Search


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MMsINC code: MMs00126566

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CC(=O)Nc1cc(OC)ccc1OC)c1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.659 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.32731	SlogP: 3.64656	Reactive groups: 0

Topological Properties
Globularity: 0.062587	Sterimol/B1: 3.78946	Sterimol/B2: 4.53257	Sterimol/B3: 5.52037
Sterimol/B4: 5.67209	Sterimol/L: 17.7384

Surface and Volume Properties
Accessible surface: 623.516	Positive charged surface: 446.145	Negative charged surface: 177.371	Volume: 330.75
Hydrophobic surface: 565.435	Hydrophilic surface: 58.081

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.