MMsINC Database Search


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

MMsINC code: MMs02357062

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

O(C)c1ccc(cc1)\C=C(\CC(O)=O)/C(OC)=O

InChI:

InChI=1/C13H14O5/c1-17-11-5-3-9(4-6-11)7-10(8-12(14)15)13(16)18-2/h3-7H,8H2,1-2H3,(H,14,15)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9084 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.21016	SlogP: 1.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0794377	Sterimol/B1: 2.73033	Sterimol/B2: 3.74012	Sterimol/B3: 3.85098
Sterimol/B4: 5.22777	Sterimol/L: 14.7767

Surface and Volume Properties
Accessible surface: 476.739	Positive charged surface: 349.282	Negative charged surface: 127.457	Volume: 231.875
Hydrophobic surface: 360.381	Hydrophilic surface: 116.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02357063
NCID-ZINC01734789