MMsINC Database Search


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MMsINC code: MMs02368411

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

o1c2c(nc1C)c(-c1ccccc1)c(OC(=O)C)cc2-c1ccccc1

InChI:

InChI=1/C22H17NO3/c1-14-23-21-20(17-11-7-4-8-12-17)19(26-15(2)24)13-18(22(21)25-14)16-9-5-3-6-10-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4261 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -7.21346	SlogP: 5.39552	Reactive groups: 0

Topological Properties
Globularity: 0.0803405	Sterimol/B1: 2.08454	Sterimol/B2: 2.77266	Sterimol/B3: 4.38378
Sterimol/B4: 10.855	Sterimol/L: 16.163

Surface and Volume Properties
Accessible surface: 622.65	Positive charged surface: 361.087	Negative charged surface: 255.388	Volume: 333.125
Hydrophobic surface: 559.847	Hydrophilic surface: 62.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.