MMsINC Database Search


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MMsINC code: MMs01975020

Type: Ionized
Formula: C₁₃H₁₆NO₂-

SMILES:

O=C([O-])c1ccc(N2CCCCCC2)cc1

InChI:

InChI=1/C13H17NO2/c15-13(16)11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3045 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -2.49806	SlogP: 1.4305	Reactive groups: 0

Topological Properties
Globularity: 0.0712785	Sterimol/B1: 2.64303	Sterimol/B2: 3.16167	Sterimol/B3: 3.42984
Sterimol/B4: 5.20942	Sterimol/L: 13.6053

Surface and Volume Properties
Accessible surface: 428.428	Positive charged surface: 275.886	Negative charged surface: 152.542	Volume: 222.125
Hydrophobic surface: 325.649	Hydrophilic surface: 102.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01975019
IFLAB-ZINC00139627