MMsINC Database Search


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MMsINC code: MMs00515513

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C13H11NO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.017 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.21982	SlogP: 2.488	Reactive groups: 0

Topological Properties
Globularity: 0.0500243	Sterimol/B1: 3.00269	Sterimol/B2: 3.07367	Sterimol/B3: 3.4197
Sterimol/B4: 3.59942	Sterimol/L: 14.9423

Surface and Volume Properties
Accessible surface: 436.017	Positive charged surface: 250.797	Negative charged surface: 185.221	Volume: 208.375
Hydrophobic surface: 343.941	Hydrophilic surface: 92.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.