MMsINC Database Search


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MMsINC code: MMs01974699

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H13NO2/c16-13-8-6-12(7-9-13)14(17)15-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6596 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.93696	SlogP: 2.5886	Reactive groups: 0

Topological Properties
Globularity: 0.0674371	Sterimol/B1: 3.00048	Sterimol/B2: 3.61017	Sterimol/B3: 3.67332
Sterimol/B4: 5.43561	Sterimol/L: 14.6342

Surface and Volume Properties
Accessible surface: 466.594	Positive charged surface: 262.341	Negative charged surface: 204.254	Volume: 224.25
Hydrophobic surface: 368.269	Hydrophilic surface: 98.325

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.