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MMsINC code: MMs00712635

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O(CC#C)c1ccc(cc1OC)\C=C\C(O)=O

InChI:

InChI=1/C13H12O4/c1-3-8-17-11-6-4-10(5-7-13(14)15)9-12(11)16-2/h1,4-7,9H,8H2,2H3,(H,14,15)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4021 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.87951	SlogP: 1.80501	Reactive groups: 0

Topological Properties
Globularity: 0.00947262	Sterimol/B1: 2.29124	Sterimol/B2: 2.37369	Sterimol/B3: 2.37665
Sterimol/B4: 7.24094	Sterimol/L: 16.5042

Surface and Volume Properties
Accessible surface: 482.788	Positive charged surface: 264.196	Negative charged surface: 218.592	Volume: 224.75
Hydrophobic surface: 336.002	Hydrophilic surface: 146.786

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

MMs00712636
CHEMBRIDGE-ZINC02597290