MMsINC Database Search


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MMsINC code: MMs01346651

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H13NO2/c16-13-8-4-7-12(9-13)14(17)15-10-11-5-2-1-3-6-11/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)=41.0024 kcal/mol

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

Topological Properties
Globularity: 0.0670043	Sterimol/B1: 3.51525	Sterimol/B2: 3.61202	Sterimol/B3: 3.68871
Sterimol/B4: 5.06214	Sterimol/L: 14.9175

Surface and Volume Properties
Accessible surface: 464.788	Positive charged surface: 261.73	Negative charged surface: 203.057	Volume: 226.5
Hydrophobic surface: 367.037	Hydrophilic surface: 97.751

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.