MMsINC Database Search


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MMsINC code: MMs01870395

Type: Ionized
Formula: C₁₂H₁₆NO₂-

SMILES:

O=C([O-])c1ncc(cc1)CCCCCC

InChI:

InChI=1/C12H17NO2/c1-2-3-4-5-6-10-7-8-11(12(14)15)13-9-10/h7-9H,2-6H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.089 kcal/mol

Physical Properties
Molecular Weight: 206.265 g/mol	logS: -3.24608	SlogP: 1.56787	Reactive groups: 0

Topological Properties
Globularity: 0.0641727	Sterimol/B1: 2.2805	Sterimol/B2: 3.298	Sterimol/B3: 3.94643
Sterimol/B4: 4.3771	Sterimol/L: 16.2336

Surface and Volume Properties
Accessible surface: 457	Positive charged surface: 299.577	Negative charged surface: 157.422	Volume: 215.875
Hydrophobic surface: 329.713	Hydrophilic surface: 127.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01870394
IBS-ZINC03065716