MMsINC Database Search


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MMsINC code: MMs02147495

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(Nc1c(cccc1C)C)CCCC(=O)[O-]

InChI:

InChI=1/C13H17NO3/c1-9-5-3-6-10(2)13(9)14-11(15)7-4-8-12(16)17/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5636 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.12981	SlogP: 1.16214	Reactive groups: 0

Topological Properties
Globularity: 0.0294356	Sterimol/B1: 2.27753	Sterimol/B2: 2.46778	Sterimol/B3: 3.17041
Sterimol/B4: 7.1506	Sterimol/L: 15.7027

Surface and Volume Properties
Accessible surface: 478.451	Positive charged surface: 280.948	Negative charged surface: 197.503	Volume: 236.5
Hydrophobic surface: 352.704	Hydrophilic surface: 125.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02147494
MAYBRIDGE-ZINC00372015