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MMsINC code: MMs00536291

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C(=O)CCC(O)=O)C\C=C\c1ccccc1

InChI:

InChI=1/C13H14O4/c14-12(15)8-9-13(16)17-10-4-7-11-5-2-1-3-6-11/h1-7H,8-10H2,(H,14,15)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.28 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.03211	SlogP: 2.1078	Reactive groups: 1

Topological Properties
Globularity: 0.0237096	Sterimol/B1: 2.48334	Sterimol/B2: 3.23673	Sterimol/B3: 3.57667
Sterimol/B4: 4.42886	Sterimol/L: 17.7653

Surface and Volume Properties
Accessible surface: 495.966	Positive charged surface: 288.794	Negative charged surface: 207.172	Volume: 227.5
Hydrophobic surface: 337.035	Hydrophilic surface: 158.931

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

MMs00536292
CHEMBLOCK-ZINC03095554