MMsINC Database Search


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MMsINC code: MMs02255867

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1025 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.65416	SlogP: 1.4505	Reactive groups: 1

Topological Properties
Globularity: 0.00725184	Sterimol/B1: 1.969	Sterimol/B2: 2.37589	Sterimol/B3: 2.37608
Sterimol/B4: 6.03882	Sterimol/L: 16.3798

Surface and Volume Properties
Accessible surface: 452.963	Positive charged surface: 292.028	Negative charged surface: 160.935	Volume: 211.125
Hydrophobic surface: 356.584	Hydrophilic surface: 96.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.