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MMsINC code: MMs00867468

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

OC(=O)CCC(=O)CCC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2187 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -1.54466	SlogP: 2.0834	Reactive groups: 1

Topological Properties
Globularity: 0.0120014	Sterimol/B1: 2.37405	Sterimol/B2: 2.37678	Sterimol/B3: 3.40017
Sterimol/B4: 4.57419	Sterimol/L: 17.1279

Surface and Volume Properties
Accessible surface: 474.467	Positive charged surface: 281.976	Negative charged surface: 192.492	Volume: 226.75
Hydrophobic surface: 313.938	Hydrophilic surface: 160.529

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

MMs00867469
CHEMDIV-ZINC01671412