MMsINC Database Search


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MMsINC code: MMs02216677

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O1C(C(NC1=O)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO2/c23-20-22-19(16-10-4-1-5-11-16)21(24-20,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.3 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.29247	SlogP: 4.8183	Reactive groups: 0

Topological Properties
Globularity: 0.398697	Sterimol/B1: 3.36553	Sterimol/B2: 4.36893	Sterimol/B3: 5.81333
Sterimol/B4: 6.45711	Sterimol/L: 13.1879

Surface and Volume Properties
Accessible surface: 515.37	Positive charged surface: 292.11	Negative charged surface: 223.26	Volume: 310.125
Hydrophobic surface: 434.867	Hydrophilic surface: 80.503

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

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.