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MMsINC code: MMs03150198

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C(=O)C1CCCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H14O4/c14-12(15)9-5-7-11(8-6-9)17-13(16)10-3-1-2-4-10/h5-8,10H,1-4H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5492 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.03974	SlogP: 2.4804	Reactive groups: 0

Topological Properties
Globularity: 0.0588185	Sterimol/B1: 2.50835	Sterimol/B2: 3.44637	Sterimol/B3: 3.51599
Sterimol/B4: 5.14222	Sterimol/L: 15.2985

Surface and Volume Properties
Accessible surface: 457.213	Positive charged surface: 291.975	Negative charged surface: 165.238	Volume: 220.875
Hydrophobic surface: 330.902	Hydrophilic surface: 126.311

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

MMs03150199
PUBCHEM-ZINC04666273