MMsINC Database Search


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MMsINC code: MMs00256683

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)CCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7097 kcal/mol

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

Topological Properties
Globularity: 0.0127965	Sterimol/B1: 2.37523	Sterimol/B2: 2.37661	Sterimol/B3: 3.12576
Sterimol/B4: 4.91323	Sterimol/L: 18.132

Surface and Volume Properties
Accessible surface: 496.131	Positive charged surface: 350.791	Negative charged surface: 145.34	Volume: 238.25
Hydrophobic surface: 375.648	Hydrophilic surface: 120.483

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.