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MMsINC code: MMs01528772

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

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

InChI:

InChI=1/C13H14O4/c1-3-8-17-11-6-4-10(5-7-13(14)15)9-12(11)16-2/h3-7,9H,1,8H2,2H3,(H,14,15)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1718 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.45709	SlogP: 2.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0159958	Sterimol/B1: 2.36369	Sterimol/B2: 2.48926	Sterimol/B3: 2.71916
Sterimol/B4: 7.8645	Sterimol/L: 16.0895

Surface and Volume Properties
Accessible surface: 485.331	Positive charged surface: 297.02	Negative charged surface: 188.311	Volume: 228
Hydrophobic surface: 309.796	Hydrophilic surface: 175.535

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

MMs01528773
ENAMINE-ZINC03887623