MMsINC Database Search


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MMsINC code: MMs02660739

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

O(C)c1cc(CO)c(O)c(c1)CO

InChI:

InChI=1/C9H12O4/c1-13-8-2-6(4-10)9(12)7(3-8)5-11/h2-3,10-12H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0832 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -0.61535	SlogP: 0.9182	Reactive groups: 0

Topological Properties
Globularity: 0.0385234	Sterimol/B1: 2.36425	Sterimol/B2: 2.47273	Sterimol/B3: 2.52757
Sterimol/B4: 6.80716	Sterimol/L: 10.4386

Surface and Volume Properties
Accessible surface: 380.547	Positive charged surface: 292.97	Negative charged surface: 87.5769	Volume: 172.375
Hydrophobic surface: 225.278	Hydrophilic surface: 155.269

Pharmacophoric Properties
Hydrogen bond donors: 3	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.