MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00321083

Type: Ionized
Formula: C₁₄H₁₄NO₄-

SMILES:

O1CCCC1CN1Cc2c(c(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C14H15NO4/c16-13-12-9(3-1-5-11(12)14(17)18)7-15(13)8-10-4-2-6-19-10/h1,3,5,10H,2,4,6-8H2,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0343 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -2.47229	SlogP: 0.4513	Reactive groups: 0

Topological Properties
Globularity: 0.0796028	Sterimol/B1: 3.01485	Sterimol/B2: 3.06641	Sterimol/B3: 3.81579
Sterimol/B4: 6.23796	Sterimol/L: 13.9372

Surface and Volume Properties
Accessible surface: 472.469	Positive charged surface: 299.161	Negative charged surface: 173.309	Volume: 237.375
Hydrophobic surface: 349.483	Hydrophilic surface: 122.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00321082
ASINEX-ZINC04237641