MMsINC Database Search


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MMsINC code: MMs01976528

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1ccc(cc1)C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7365 kcal/mol

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

Topological Properties
Globularity: 0.0148809	Sterimol/B1: 2.46239	Sterimol/B2: 2.60452	Sterimol/B3: 3.62305
Sterimol/B4: 3.88963	Sterimol/L: 14.8147

Surface and Volume Properties
Accessible surface: 427.895	Positive charged surface: 233.94	Negative charged surface: 193.955	Volume: 205.375
Hydrophobic surface: 339.308	Hydrophilic surface: 88.587

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.