MMsINC Database Search


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MMsINC code: MMs01632589

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CCC)c1ccccc1OCC(=O)Nc1cc(OC)cc(OC)c1

InChI:

InChI=1/C19H23NO5/c1-4-9-24-17-7-5-6-8-18(17)25-13-19(21)20-14-10-15(22-2)12-16(11-14)23-3/h5-8,10-12H,4,9,13H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.87 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -4.11181	SlogP: 3.5101	Reactive groups: 0

Topological Properties
Globularity: 0.022571	Sterimol/B1: 2.5442	Sterimol/B2: 2.72043	Sterimol/B3: 3.42929
Sterimol/B4: 9.702	Sterimol/L: 18.109

Surface and Volume Properties
Accessible surface: 664.91	Positive charged surface: 485.918	Negative charged surface: 178.992	Volume: 339.375
Hydrophobic surface: 563.028	Hydrophilic surface: 101.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.