MMsINC Database Search


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MMsINC code: MMs02268922

Type: Ionized
Formula: C₁₂H₁₇NO₂

SMILES:

O=C([O-])c1ccc[n+](c1)CCCCCC

InChI:

InChI=1/C12H17NO2/c1-2-3-4-5-8-13-9-6-7-11(10-13)12(14)15/h6-7,9-10H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5683 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.30085	SlogP: 1.1843	Reactive groups: 0

Topological Properties
Globularity: 0.0629154	Sterimol/B1: 2.27178	Sterimol/B2: 4.22384	Sterimol/B3: 4.44128
Sterimol/B4: 4.44897	Sterimol/L: 15.4613

Surface and Volume Properties
Accessible surface: 464.422	Positive charged surface: 315.341	Negative charged surface: 149.081	Volume: 219.125
Hydrophobic surface: 322.98	Hydrophilic surface: 141.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs02268921
NCID-ZINC01620963