MMsINC Database Search


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MMsINC code: MMs01792579

Type: Neutral
Formula: C₁₀H₁₂O₆

SMILES:

Oc1cc(O)ccc1C(OCC(O)CO)=O

InChI:

InChI=1/C10H12O6/c11-4-7(13)5-16-10(15)8-2-1-6(12)3-9(8)14/h1-3,7,11-14H,4-5H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4221 kcal/mol

Physical Properties
Molecular Weight: 228.2 g/mol	logS: -0.63763	SlogP: -0.3922	Reactive groups: 0

Topological Properties
Globularity: 0.0286398	Sterimol/B1: 2.26198	Sterimol/B2: 2.53981	Sterimol/B3: 3.42275
Sterimol/B4: 5.8669	Sterimol/L: 15.0178

Surface and Volume Properties
Accessible surface: 439.078	Positive charged surface: 293.874	Negative charged surface: 145.203	Volume: 199
Hydrophobic surface: 217.497	Hydrophilic surface: 221.581

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.