MMsINC Database Search


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MMsINC code: MMs00583982

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O=C(C)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H13NO2/c1-11(17)12-7-9-14(10-8-12)16-15(18)13-5-3-2-4-6-13/h2-10H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3741 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.66714	SlogP: 3.1415	Reactive groups: 0

Topological Properties
Globularity: 0.0150016	Sterimol/B1: 2.32432	Sterimol/B2: 2.84542	Sterimol/B3: 3.32713
Sterimol/B4: 4.21065	Sterimol/L: 16.4649

Surface and Volume Properties
Accessible surface: 465.05	Positive charged surface: 248.313	Negative charged surface: 216.737	Volume: 235.25
Hydrophobic surface: 387.971	Hydrophilic surface: 77.079

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

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Ions/Tautomers related molecules: no related molecules available.