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MMsINC code: MMs02365112

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

OC(=O)c1ccc(cc1)CC(C(O)=O)C

InChI:

InChI=1/C11H12O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6801 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.46884	SlogP: 1.64797	Reactive groups: 0

Topological Properties
Globularity: 0.0710651	Sterimol/B1: 2.11007	Sterimol/B2: 2.36232	Sterimol/B3: 3.88146
Sterimol/B4: 5.25872	Sterimol/L: 13.9434

Surface and Volume Properties
Accessible surface: 404.267	Positive charged surface: 235.74	Negative charged surface: 168.527	Volume: 194.375
Hydrophobic surface: 199.512	Hydrophilic surface: 204.755

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

MMs02365113
NCID-ZINC01756827