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MMsINC code: MMs00442514

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O1CCOc2c1cc(cc2)CCC(O)=O

InChI:

InChI=1/C11H12O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1,3,7H,2,4-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6135 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.54727	SlogP: 1.47497	Reactive groups: 0

Topological Properties
Globularity: 0.0544783	Sterimol/B1: 2.66241	Sterimol/B2: 2.93277	Sterimol/B3: 2.9795
Sterimol/B4: 5.24857	Sterimol/L: 14.1048

Surface and Volume Properties
Accessible surface: 409.074	Positive charged surface: 281.878	Negative charged surface: 127.195	Volume: 194
Hydrophobic surface: 288.971	Hydrophilic surface: 120.103

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

MMs00442515
ASINEX-ZINC06678118