MMsINC Database Search


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MMsINC code: MMs00536292

Type: Ionized
Formula: C₁₃H₁₃O₄-

SMILES:

O(C(=O)CCC(=O)[O-])C\C=C\c1ccccc1

InChI:

InChI=1/C13H14O4/c14-12(15)8-9-13(16)17-10-4-7-11-5-2-1-3-6-11/h1-7H,8-10H2,(H,14,15)/p-1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4408 kcal/mol

Physical Properties
Molecular Weight: 233.243 g/mol	logS: -2.29256	SlogP: 0.7731	Reactive groups: 1

Topological Properties
Globularity: 0.0190525	Sterimol/B1: 2.49308	Sterimol/B2: 3.04674	Sterimol/B3: 3.3406
Sterimol/B4: 4.54123	Sterimol/L: 17.4479

Surface and Volume Properties
Accessible surface: 492.483	Positive charged surface: 274.052	Negative charged surface: 218.432	Volume: 226.625
Hydrophobic surface: 335.941	Hydrophilic surface: 156.542

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:

MMs00536291
CHEMBLOCK-ZINC03095554