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MMsINC code: MMs02253443

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

OC(=O)C(CC(O)=O)C\C=C\c1ccccc1

InChI:

InChI=1/C13H14O4/c14-12(15)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,14,15)(H,16,17)/b7-4+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1546 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.00316	SlogP: 2.2654	Reactive groups: 0

Topological Properties
Globularity: 0.0836216	Sterimol/B1: 3.20144	Sterimol/B2: 3.58344	Sterimol/B3: 4.08999
Sterimol/B4: 4.30856	Sterimol/L: 15.3835

Surface and Volume Properties
Accessible surface: 459.915	Positive charged surface: 273.81	Negative charged surface: 186.106	Volume: 224.125
Hydrophobic surface: 298.394	Hydrophilic surface: 161.521

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02253444
NCID-ZINC01600264