MMsINC Database Search


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MMsINC code: MMs02808406

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

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

InChI:

InChI=1/C11H14O4/c1-8(11(12)14-3)15-10-6-4-9(13-2)5-7-10/h4-8H,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6296 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.22102	SlogP: 1.6355	Reactive groups: 0

Topological Properties
Globularity: 0.0495136	Sterimol/B1: 2.28825	Sterimol/B2: 2.44457	Sterimol/B3: 3.95011
Sterimol/B4: 5.01188	Sterimol/L: 15.5469

Surface and Volume Properties
Accessible surface: 440.308	Positive charged surface: 317.019	Negative charged surface: 123.289	Volume: 203.875
Hydrophobic surface: 365.362	Hydrophilic surface: 74.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.