MMsINC Database Search


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MMsINC code: MMs01618106

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccccc1Oc1ccccc1

InChI:

InChI=1/C23H19NO4/c1-26-18-11-12-19-16(15-27-22(19)14-18)13-23(25)24-20-9-5-6-10-21(20)28-17-7-3-2-4-8-17/h2-12,14-15H,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.12 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.69476	SlogP: 5.41487	Reactive groups: 0

Topological Properties
Globularity: 0.0858547	Sterimol/B1: 2.41792	Sterimol/B2: 4.13179	Sterimol/B3: 4.9203
Sterimol/B4: 7.85546	Sterimol/L: 19.0088

Surface and Volume Properties
Accessible surface: 655.7	Positive charged surface: 404.11	Negative charged surface: 247.695	Volume: 355.625
Hydrophobic surface: 600.627	Hydrophilic surface: 55.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.