MMsINC Database Search


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MMsINC code: MMs02677532

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C14H13NO2/c1-10-2-4-11(5-3-10)14(17)15-12-6-8-13(16)9-7-12/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)=64.9615 kcal/mol

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

Topological Properties
Globularity: 0.0136285	Sterimol/B1: 2.4824	Sterimol/B2: 2.59483	Sterimol/B3: 3.46028
Sterimol/B4: 4.15469	Sterimol/L: 15.7799

Surface and Volume Properties
Accessible surface: 458.194	Positive charged surface: 260.937	Negative charged surface: 197.257	Volume: 226.125
Hydrophobic surface: 368.846	Hydrophilic surface: 89.348

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.