MMsINC Database Search


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MMsINC code: MMs00002680

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3498 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.99292	SlogP: 2.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0149791	Sterimol/B1: 2.42476	Sterimol/B2: 2.6318	Sterimol/B3: 4.01633
Sterimol/B4: 4.18156	Sterimol/L: 14.2131

Surface and Volume Properties
Accessible surface: 426.592	Positive charged surface: 237.959	Negative charged surface: 188.633	Volume: 207.875
Hydrophobic surface: 350.691	Hydrophilic surface: 75.901

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.