MMsINC Database Search


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MMsINC code: MMs00694736

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)c1ccccc1N)CCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0899 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.56213	SlogP: 3.0059	Reactive groups: 0

Topological Properties
Globularity: 0.0145243	Sterimol/B1: 2.41684	Sterimol/B2: 2.54971	Sterimol/B3: 4.06756
Sterimol/B4: 4.60615	Sterimol/L: 17.1427

Surface and Volume Properties
Accessible surface: 493.928	Positive charged surface: 354.306	Negative charged surface: 139.622	Volume: 234.625
Hydrophobic surface: 392.14	Hydrophilic surface: 101.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.