MMsINC Database Search


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MMsINC code: MMs01628418

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CC)c1cc(NC(=O)Cc2ccc(OC)cc2)ccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.685 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.2219	SlogP: 3.67377	Reactive groups: 0

Topological Properties
Globularity: 0.0378524	Sterimol/B1: 2.56448	Sterimol/B2: 3.63769	Sterimol/B3: 3.85515
Sterimol/B4: 9.32395	Sterimol/L: 18.3393

Surface and Volume Properties
Accessible surface: 640.885	Positive charged surface: 468.596	Negative charged surface: 172.29	Volume: 328.875
Hydrophobic surface: 537.303	Hydrophilic surface: 103.582

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.