MMsINC Database Search


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MMsINC code: MMs00605538

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1cc(C)c(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C14H13NO2/c1-10-9-12(16)7-8-13(10)15-14(17)11-5-3-2-4-6-11/h2-9,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6447 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.15339	SlogP: 2.95292	Reactive groups: 0

Topological Properties
Globularity: 0.0174536	Sterimol/B1: 2.02576	Sterimol/B2: 2.14596	Sterimol/B3: 2.86007
Sterimol/B4: 6.52819	Sterimol/L: 14.7576

Surface and Volume Properties
Accessible surface: 451.65	Positive charged surface: 253.809	Negative charged surface: 197.841	Volume: 224.25
Hydrophobic surface: 369.968	Hydrophilic surface: 81.682

Pharmacophoric Properties
Hydrogen bond donors: 2	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.