MMsINC Database Search


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MMsINC code: MMs02634146

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-4-10(3)14-13(15)11-6-8-12(9-7-11)16-5-2/h6-10H,4-5H2,1-3H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1565 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.76479	SlogP: 2.6136	Reactive groups: 0

Topological Properties
Globularity: 0.0595476	Sterimol/B1: 2.32342	Sterimol/B2: 2.46552	Sterimol/B3: 4.96926
Sterimol/B4: 6.1509	Sterimol/L: 15.0577

Surface and Volume Properties
Accessible surface: 483.849	Positive charged surface: 323.509	Negative charged surface: 160.34	Volume: 236.5
Hydrophobic surface: 378.706	Hydrophilic surface: 105.143

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.