MMsINC Database Search


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MMsINC code: MMs00594165

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1cc(NC(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C14H13NO2/c1-10-5-7-11(8-6-10)14(17)15-12-3-2-4-13(16)9-12/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)=63.55 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.46684	SlogP: 2.95292	Reactive groups: 0

Topological Properties
Globularity: 0.0221243	Sterimol/B1: 2.57047	Sterimol/B2: 2.86696	Sterimol/B3: 3.80902
Sterimol/B4: 4.09706	Sterimol/L: 15.192

Surface and Volume Properties
Accessible surface: 463.636	Positive charged surface: 262.606	Negative charged surface: 201.03	Volume: 224.125
Hydrophobic surface: 374.368	Hydrophilic surface: 89.268

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.