MMsINC Database Search


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MMsINC code: MMs00002564

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7262 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.97192	SlogP: 2.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0205814	Sterimol/B1: 2.47748	Sterimol/B2: 2.53371	Sterimol/B3: 3.71921
Sterimol/B4: 3.9738	Sterimol/L: 14.2685

Surface and Volume Properties
Accessible surface: 404.728	Positive charged surface: 264.016	Negative charged surface: 140.712	Volume: 181.625
Hydrophobic surface: 323.488	Hydrophilic surface: 81.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.