MMsINC Database Search


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MMsINC code: MMs03263418

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C)c1ccccc1CC(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6679 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.68706	SlogP: 2.15397	Reactive groups: 0

Topological Properties
Globularity: 0.0523728	Sterimol/B1: 2.87684	Sterimol/B2: 3.44657	Sterimol/B3: 4.7423
Sterimol/B4: 4.93795	Sterimol/L: 15.7405

Surface and Volume Properties
Accessible surface: 492.784	Positive charged surface: 371.937	Negative charged surface: 120.848	Volume: 235.375
Hydrophobic surface: 425.775	Hydrophilic surface: 67.009

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.