MMsINC Database Search


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MMsINC code: MMs03520134

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(CC(O)(CO)C)c1cc(OC)ccc1

InChI:

InChI=1/C11H16O4/c1-11(13,7-12)8-15-10-5-3-4-9(6-10)14-2/h3-6,12-13H,7-8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1956 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -1.40777	SlogP: 0.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0445538	Sterimol/B1: 2.18723	Sterimol/B2: 2.49551	Sterimol/B3: 4.33673
Sterimol/B4: 5.78617	Sterimol/L: 15.1182

Surface and Volume Properties
Accessible surface: 446.181	Positive charged surface: 323.091	Negative charged surface: 123.091	Volume: 210
Hydrophobic surface: 327.408	Hydrophilic surface: 118.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.