MMsINC Database Search


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MMsINC code: MMs02900701

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1cc(cc(OC)c1O)CC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4299 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.49743	SlogP: 1.54087	Reactive groups: 1

Topological Properties
Globularity: 0.0773788	Sterimol/B1: 2.92342	Sterimol/B2: 3.23173	Sterimol/B3: 5.92621
Sterimol/B4: 5.93334	Sterimol/L: 11.6814

Surface and Volume Properties
Accessible surface: 435.512	Positive charged surface: 335.937	Negative charged surface: 99.5748	Volume: 203.25
Hydrophobic surface: 338.028	Hydrophilic surface: 97.484

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