MMsINC Database Search


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

MMsINC code: MMs03731390

Type: Ionized
Formula: C₁₄H₁₅O₄-

SMILES:

O(C(=O)CCCC(=O)[O-])C\C=C/c1ccccc1

InChI:

InChI=1/C14H16O4/c15-13(16)9-4-10-14(17)18-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2,(H,15,16)/p-1/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7422 kcal/mol

Physical Properties
Molecular Weight: 247.27 g/mol	logS: -2.49433	SlogP: 1.1632	Reactive groups: 1

Topological Properties
Globularity: 0.0762168	Sterimol/B1: 2.41356	Sterimol/B2: 3.56536	Sterimol/B3: 3.95445
Sterimol/B4: 6.37474	Sterimol/L: 16.245

Surface and Volume Properties
Accessible surface: 514.587	Positive charged surface: 303.044	Negative charged surface: 211.543	Volume: 244.375
Hydrophobic surface: 360.719	Hydrophilic surface: 153.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03731389
PUBCHEM-ZINC06440844