MMsINC Database Search


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MMsINC code: MMs02334586

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O(C(=O)C)c1ccccc1\C=C\C(OC)=O

InChI:

InChI=1/C12H12O4/c1-9(13)16-11-6-4-3-5-10(11)7-8-12(14)15-2/h3-8H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6169 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.62595	SlogP: 1.7981	Reactive groups: 0

Topological Properties
Globularity: 0.0280959	Sterimol/B1: 2.02822	Sterimol/B2: 2.61827	Sterimol/B3: 3.10678
Sterimol/B4: 8.9132	Sterimol/L: 13.2011

Surface and Volume Properties
Accessible surface: 449.297	Positive charged surface: 269.899	Negative charged surface: 179.398	Volume: 210.5
Hydrophobic surface: 366.272	Hydrophilic surface: 83.025

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

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Ions/Tautomers related molecules: no related molecules available.