MMsINC Database Search


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MMsINC code: MMs02229658

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)c1cc(N)ccc1)CCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0125 kcal/mol

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

Topological Properties
Globularity: 0.0128995	Sterimol/B1: 2.37603	Sterimol/B2: 2.37691	Sterimol/B3: 3.92511
Sterimol/B4: 4.31871	Sterimol/L: 18.0265

Surface and Volume Properties
Accessible surface: 501.719	Positive charged surface: 357.337	Negative charged surface: 144.382	Volume: 237.125
Hydrophobic surface: 378.855	Hydrophilic surface: 122.864

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.