MMsINC Database Search


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MMsINC code: MMs02197483

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C(=O)c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C13H11NO2/c1-10-4-6-11(7-5-10)13(15)16-12-3-2-8-14-9-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0928 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.71472	SlogP: 2.60922	Reactive groups: 0

Topological Properties
Globularity: 0.0449123	Sterimol/B1: 3.19668	Sterimol/B2: 3.25415	Sterimol/B3: 3.30217
Sterimol/B4: 3.93383	Sterimol/L: 15.0436

Surface and Volume Properties
Accessible surface: 441.76	Positive charged surface: 276.406	Negative charged surface: 165.354	Volume: 210
Hydrophobic surface: 394.255	Hydrophilic surface: 47.505

Pharmacophoric Properties
Hydrogen bond donors: 0	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.