MMsINC Database Search


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MMsINC code: MMs01623368

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H17NO3/c1-24-16-9-10-18-15(13-25-20(18)12-16)11-21(23)22-19-8-4-6-14-5-2-3-7-17(14)19/h2-10,12-13H,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.019 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.78993	SlogP: 4.77577	Reactive groups: 0

Topological Properties
Globularity: 0.112083	Sterimol/B1: 1.969	Sterimol/B2: 4.38992	Sterimol/B3: 4.83924
Sterimol/B4: 8.23869	Sterimol/L: 16.5932

Surface and Volume Properties
Accessible surface: 593.002	Positive charged surface: 352.463	Negative charged surface: 226.55	Volume: 321.25
Hydrophobic surface: 541.84	Hydrophilic surface: 51.162

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.