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MMsINC code: MMs02390453

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

OC(=O)/C(=C\C(O)=O)/CCc1ccccc1

InChI:

InChI=1/C12H12O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2864 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.12237	SlogP: 1.71477	Reactive groups: 0

Topological Properties
Globularity: 0.0383135	Sterimol/B1: 2.45846	Sterimol/B2: 3.0512	Sterimol/B3: 5.0832
Sterimol/B4: 5.2183	Sterimol/L: 12.4987

Surface and Volume Properties
Accessible surface: 420.983	Positive charged surface: 238.558	Negative charged surface: 182.425	Volume: 206.875
Hydrophobic surface: 255.246	Hydrophilic surface: 165.737

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02390454
NCID-ZINC04536709