MMsINC Database Search


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MMsINC code: MMs00616179

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(CC)C(=O)NC(C)C)c1ccccc1

InChI:

InChI=1/C13H19NO2/c1-4-12(13(15)14-10(2)3)16-11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4317 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.79123	SlogP: 2.3686	Reactive groups: 0

Topological Properties
Globularity: 0.118462	Sterimol/B1: 2.52852	Sterimol/B2: 3.24008	Sterimol/B3: 4.11783
Sterimol/B4: 5.9283	Sterimol/L: 14.1602

Surface and Volume Properties
Accessible surface: 471.627	Positive charged surface: 302.333	Negative charged surface: 169.294	Volume: 233.875
Hydrophobic surface: 369.83	Hydrophilic surface: 101.797

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.