MMsINC Database Search


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MMsINC code: MMs02325939

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O1c2c(cccc2)C(=O)C(NC(=O)c2ccccc2)C1c1ccccc1

InChI:

InChI=1/C22H17NO3/c24-20-17-13-7-8-14-18(17)26-21(15-9-3-1-4-10-15)19(20)23-22(25)16-11-5-2-6-12-16/h1-14,19,21H,(H,23,25)/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.544 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -5.59738	SlogP: 3.8971	Reactive groups: 0

Topological Properties
Globularity: 0.235209	Sterimol/B1: 2.61733	Sterimol/B2: 3.52274	Sterimol/B3: 5.13697
Sterimol/B4: 9.51223	Sterimol/L: 13.5842

Surface and Volume Properties
Accessible surface: 585.121	Positive charged surface: 303.525	Negative charged surface: 281.595	Volume: 329.375
Hydrophobic surface: 520.69	Hydrophilic surface: 64.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.