MMsINC Database Search


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MMsINC code: MMs00610167

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1cc(NC(=O)c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9152 kcal/mol

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

Topological Properties
Globularity: 0.0249049	Sterimol/B1: 2.56286	Sterimol/B2: 2.75636	Sterimol/B3: 3.85372
Sterimol/B4: 4.08629	Sterimol/L: 14.261

Surface and Volume Properties
Accessible surface: 429.419	Positive charged surface: 235.61	Negative charged surface: 193.809	Volume: 207.25
Hydrophobic surface: 340.691	Hydrophilic surface: 88.728

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.