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MMsINC code: MMs01666011

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1CCCOc2c1cc(cc2)\C=C\C(O)=O

InChI:

InChI=1/C12H12O4/c13-12(14)5-3-9-2-4-10-11(8-9)16-7-1-6-15-10/h2-5,8H,1,6-7H2,(H,13,14)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2872 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.31147	SlogP: 1.9457	Reactive groups: 0

Topological Properties
Globularity: 0.0257721	Sterimol/B1: 2.50761	Sterimol/B2: 2.99905	Sterimol/B3: 3.04845
Sterimol/B4: 5.11478	Sterimol/L: 14.5222

Surface and Volume Properties
Accessible surface: 419.39	Positive charged surface: 265.574	Negative charged surface: 153.816	Volume: 204.625
Hydrophobic surface: 297.622	Hydrophilic surface: 121.768

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

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Ions/Tautomers related molecules

MMs01666012
ENAMINE-ZINC06509612