MMsINC Database Search


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MMsINC code: MMs02176891

Type: Neutral
Formula: C₁₀H₁₄O₄

SMILES:

OCc1cc(CO)c(cc1CO)CO

InChI:

InChI=1/C10H14O4/c11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2,11-14H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4927 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -0.46896	SlogP: 0.7214	Reactive groups: 0

Topological Properties
Globularity: 0.0387936	Sterimol/B1: 2.37503	Sterimol/B2: 2.37652	Sterimol/B3: 3.32184
Sterimol/B4: 6.08737	Sterimol/L: 9.11866

Surface and Volume Properties
Accessible surface: 399.55	Positive charged surface: 296.2	Negative charged surface: 103.35	Volume: 188.625
Hydrophobic surface: 181	Hydrophilic surface: 218.55

Pharmacophoric Properties
Hydrogen bond donors: 4	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.