MMsINC Database Search


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MMsINC code: MMs02188052

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

Oc1c(C(OCC)=O)c(cc(O)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8933 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.00431	SlogP: 1.89134	Reactive groups: 0

Topological Properties
Globularity: 0.0877015	Sterimol/B1: 2.12201	Sterimol/B2: 3.42307	Sterimol/B3: 4.69866
Sterimol/B4: 5.70791	Sterimol/L: 12.8219

Surface and Volume Properties
Accessible surface: 429.025	Positive charged surface: 281.103	Negative charged surface: 147.922	Volume: 202.125
Hydrophobic surface: 295.686	Hydrophilic surface: 133.339

Pharmacophoric Properties
Hydrogen bond donors: 2	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.