MMsINC Database Search


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MMsINC code: MMs00995362

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NCc1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C23H19NO3/c1-16-20-12-5-6-13-21(20)27-22(16)23(25)24-15-17-8-7-11-19(14-17)26-18-9-3-2-4-10-18/h2-14H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8563 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -6.84034	SlogP: 5.72992	Reactive groups: 0

Topological Properties
Globularity: 0.0360341	Sterimol/B1: 2.4627	Sterimol/B2: 2.56953	Sterimol/B3: 5.22306
Sterimol/B4: 7.77661	Sterimol/L: 19.6705

Surface and Volume Properties
Accessible surface: 653.062	Positive charged surface: 380.135	Negative charged surface: 267.363	Volume: 350.625
Hydrophobic surface: 600.337	Hydrophilic surface: 52.725

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