MMsINC Database Search


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MMsINC code: MMs00583774

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(C(=O)NCC(C)C)C)c1ccccc1

InChI:

InChI=1/C13H19NO2/c1-10(2)9-14-13(15)11(3)16-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2221 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.66579	SlogP: 2.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0532185	Sterimol/B1: 2.40897	Sterimol/B2: 2.94111	Sterimol/B3: 4.20731
Sterimol/B4: 4.39653	Sterimol/L: 15.7226

Surface and Volume Properties
Accessible surface: 482.139	Positive charged surface: 305.342	Negative charged surface: 176.797	Volume: 236.5
Hydrophobic surface: 375.269	Hydrophilic surface: 106.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.