MMsINC Database Search


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MMsINC code: MMs03336997

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1cc(C)c(C(OCC)=O)c(O)c1

InChI:

InChI=1/C11H14O4/c1-4-15-11(13)10-7(2)5-8(14-3)6-9(10)12/h5-6,12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3686 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.25617	SlogP: 1.88592	Reactive groups: 0

Topological Properties
Globularity: 0.0711989	Sterimol/B1: 2.15264	Sterimol/B2: 3.3976	Sterimol/B3: 4.73316
Sterimol/B4: 5.5782	Sterimol/L: 14.4153

Surface and Volume Properties
Accessible surface: 434.505	Positive charged surface: 304.98	Negative charged surface: 129.526	Volume: 204.25
Hydrophobic surface: 327.282	Hydrophilic surface: 107.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.