MMsINC Database Search


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MMsINC code: MMs02662955

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C14H13NO2/c1-10-4-2-3-5-13(10)14(17)15-11-6-8-12(16)9-7-11/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)=74.3509 kcal/mol

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

Topological Properties
Globularity: 0.029172	Sterimol/B1: 2.01051	Sterimol/B2: 2.25198	Sterimol/B3: 3.14526
Sterimol/B4: 6.53602	Sterimol/L: 14.7364

Surface and Volume Properties
Accessible surface: 443.853	Positive charged surface: 259.111	Negative charged surface: 184.742	Volume: 224.375
Hydrophobic surface: 367.575	Hydrophilic surface: 76.278

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.