MMsINC Database Search


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MMsINC code: MMs00048554

Type: Ionized
Formula: C₁₂H₁₄NO₂-

SMILES:

O=C([O-])c1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8102 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -2.29629	SlogP: 1.0404	Reactive groups: 0

Topological Properties
Globularity: 0.0720151	Sterimol/B1: 2.4367	Sterimol/B2: 3.03585	Sterimol/B3: 3.72887
Sterimol/B4: 4.84114	Sterimol/L: 13.1753

Surface and Volume Properties
Accessible surface: 411.672	Positive charged surface: 262.872	Negative charged surface: 148.8	Volume: 205.25
Hydrophobic surface: 309.74	Hydrophilic surface: 101.932

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

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Parent related molecule:

MMs00048553
APOLLO-ZINC00239446