MMsINC Database Search


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MMsINC code: MMs03420506

Type: Neutral
Formula: C₁₀H₁₂O₅

SMILES:

Oc1cc(O)ccc1C(O)C(OCC)=O

InChI:

InChI=1/C10H12O5/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5,9,11-13H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1525 kcal/mol

Physical Properties
Molecular Weight: 212.201 g/mol	logS: -1.16738	SlogP: 0.7898	Reactive groups: 0

Topological Properties
Globularity: 0.177634	Sterimol/B1: 2.41107	Sterimol/B2: 2.80088	Sterimol/B3: 4.52422
Sterimol/B4: 6.23304	Sterimol/L: 11.9056

Surface and Volume Properties
Accessible surface: 411.378	Positive charged surface: 262.609	Negative charged surface: 148.768	Volume: 190.375
Hydrophobic surface: 229.422	Hydrophilic surface: 181.956

Pharmacophoric Properties
Hydrogen bond donors: 3	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.