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MMsINC code: MMs02354012

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O(C(=O)C=C(C)C)c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4964 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.85747	SlogP: 2.2564	Reactive groups: 0

Topological Properties
Globularity: 0.0936881	Sterimol/B1: 2.02031	Sterimol/B2: 4.56193	Sterimol/B3: 4.84517
Sterimol/B4: 5.03531	Sterimol/L: 13.2461

Surface and Volume Properties
Accessible surface: 433.964	Positive charged surface: 254.655	Negative charged surface: 179.309	Volume: 209.25
Hydrophobic surface: 328.97	Hydrophilic surface: 104.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02354013
NCID-ZINC01731156