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MMsINC code: MMs00832188

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1ccc(OC)cc1CCC(O)=O

InChI:

InChI=1/C11H14O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3625 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.39843	SlogP: 1.72097	Reactive groups: 0

Topological Properties
Globularity: 0.0622433	Sterimol/B1: 2.359	Sterimol/B2: 2.69332	Sterimol/B3: 3.10918
Sterimol/B4: 7.03666	Sterimol/L: 13.4313

Surface and Volume Properties
Accessible surface: 437.091	Positive charged surface: 321.222	Negative charged surface: 115.87	Volume: 201.375
Hydrophobic surface: 323.365	Hydrophilic surface: 113.726

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

MMs00832189
CHEMDIV-ZINC00094295