MMsINC Database Search


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MMsINC code: MMs01526175

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)c1ccc(cc1OC)C#N

InChI:

InChI=1/C22H17NO3/c1-25-20-14-16(15-23)12-13-19(20)26-22(24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.157 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -5.60418	SlogP: 4.30438	Reactive groups: 0

Topological Properties
Globularity: 0.203777	Sterimol/B1: 3.03209	Sterimol/B2: 4.35209	Sterimol/B3: 5.78979
Sterimol/B4: 6.91247	Sterimol/L: 15.5357

Surface and Volume Properties
Accessible surface: 599.929	Positive charged surface: 345.275	Negative charged surface: 254.655	Volume: 336.875
Hydrophobic surface: 494.971	Hydrophilic surface: 104.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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.