MMsINC Database Search


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MMsINC code: MMs00060075

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3286 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.4754	SlogP: 1.397	Reactive groups: 0

Topological Properties
Globularity: 0.0436498	Sterimol/B1: 2.6557	Sterimol/B2: 2.7894	Sterimol/B3: 3.50478
Sterimol/B4: 4.70579	Sterimol/L: 11.8618

Surface and Volume Properties
Accessible surface: 387.494	Positive charged surface: 298.625	Negative charged surface: 88.8695	Volume: 182.625
Hydrophobic surface: 342.35	Hydrophilic surface: 45.144

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.