MMsINC Database Search


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MMsINC code: MMs00048505

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C(C)C)c1cc(ccc1OC)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0359 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.10946	SlogP: 2.1806	Reactive groups: 0

Topological Properties
Globularity: 0.0828576	Sterimol/B1: 2.17389	Sterimol/B2: 4.369	Sterimol/B3: 5.15747
Sterimol/B4: 6.52683	Sterimol/L: 10.9105

Surface and Volume Properties
Accessible surface: 425.5	Positive charged surface: 292.414	Negative charged surface: 133.086	Volume: 202.625
Hydrophobic surface: 275.317	Hydrophilic surface: 150.183

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

MMs00048506
APOLLO-ZINC00171196