MMsINC Database Search


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MMsINC code: MMs01632342

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

o1cc(c2c3c(ccc12)cccc3)CC(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H19NO4/c1-25-18-10-8-16(12-20(18)26-2)23-21(24)11-15-13-27-19-9-7-14-5-3-4-6-17(14)22(15)19/h3-10,12-13H,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.012 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.84031	SlogP: 4.78437	Reactive groups: 0

Topological Properties
Globularity: 0.133311	Sterimol/B1: 2.17546	Sterimol/B2: 3.11856	Sterimol/B3: 6.72858
Sterimol/B4: 7.16188	Sterimol/L: 15.9745

Surface and Volume Properties
Accessible surface: 616.973	Positive charged surface: 401.826	Negative charged surface: 203.267	Volume: 344.75
Hydrophobic surface: 556.015	Hydrophilic surface: 60.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.