MMsINC Database Search


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MMsINC code: MMs02658112

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C)c1cccc(C)c1C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.213 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.05531	SlogP: 1.36322	Reactive groups: 0

Topological Properties
Globularity: 0.0793589	Sterimol/B1: 2.41258	Sterimol/B2: 2.96307	Sterimol/B3: 3.17558
Sterimol/B4: 7.48807	Sterimol/L: 10.2472

Surface and Volume Properties
Accessible surface: 400.183	Positive charged surface: 294.431	Negative charged surface: 105.752	Volume: 184.25
Hydrophobic surface: 349.72	Hydrophilic surface: 50.463

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.