MMsINC Database Search


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MMsINC code: MMs03232207

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1cccnc1)C(C)(C)C

InChI:

InChI=1/C10H13NO2/c1-10(2,3)13-9(12)8-5-4-6-11-7-8/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6445 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.4901	SlogP: 2.0369	Reactive groups: 0

Topological Properties
Globularity: 0.0942181	Sterimol/B1: 2.3758	Sterimol/B2: 2.82004	Sterimol/B3: 4.2992
Sterimol/B4: 4.87343	Sterimol/L: 12.3386

Surface and Volume Properties
Accessible surface: 389.285	Positive charged surface: 269.34	Negative charged surface: 119.945	Volume: 184.75
Hydrophobic surface: 300.698	Hydrophilic surface: 88.587

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.