MMsINC Database Search


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MMsINC code: MMs00883391

Type: Ionized
Formula: C₁₃H₂₀NO₃-

SMILES:

O=C(N1CCCC1C(=O)[O-])C1CCC(CC1)C

InChI:

InChI=1/C13H21NO3/c1-9-4-6-10(7-5-9)12(15)14-8-2-3-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/p-1/t9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6204 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -2.83553	SlogP: 0.5536	Reactive groups: 0

Topological Properties
Globularity: 0.0847481	Sterimol/B1: 2.98925	Sterimol/B2: 3.45009	Sterimol/B3: 3.69596
Sterimol/B4: 4.75512	Sterimol/L: 13.5319

Surface and Volume Properties
Accessible surface: 455.635	Positive charged surface: 316.667	Negative charged surface: 138.967	Volume: 238.25
Hydrophobic surface: 335.911	Hydrophilic surface: 119.724

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

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:

MMs00883390
CHEMDIV-ZINC02601575