MMsINC Database Search


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

MMsINC code: MMs00289170

Type: Ionized
Formula: C₁₃H₁₇O₄-

SMILES:

O(CC)c1cc(ccc1OCC)CCC(=O)[O-]

InChI:

InChI=1/C13H18O4/c1-3-16-11-7-5-10(6-8-13(14)15)9-12(11)17-4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7287 kcal/mol

Physical Properties
Molecular Weight: 237.275 g/mol	logS: -2.3133	SlogP: 1.16647	Reactive groups: 0

Topological Properties
Globularity: 0.053468	Sterimol/B1: 2.71625	Sterimol/B2: 3.0407	Sterimol/B3: 3.12934
Sterimol/B4: 8.10204	Sterimol/L: 14.6169

Surface and Volume Properties
Accessible surface: 503.789	Positive charged surface: 335.774	Negative charged surface: 168.015	Volume: 239.25
Hydrophobic surface: 353.556	Hydrophilic surface: 150.233

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

MMs00289169
ASINEX-ZINC03619060