MMsINC Database Search


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MMsINC code: MMs03481382

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

Oc1cc(O)ccc1C(O)C(OC)=O

InChI:

InChI=1/C9H10O5/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11/h2-4,8,10-12H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.424 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -0.84017	SlogP: 0.3997	Reactive groups: 0

Topological Properties
Globularity: 0.214891	Sterimol/B1: 2.48696	Sterimol/B2: 2.56987	Sterimol/B3: 4.89496
Sterimol/B4: 5.37638	Sterimol/L: 11.6028

Surface and Volume Properties
Accessible surface: 382.205	Positive charged surface: 253.649	Negative charged surface: 128.557	Volume: 173.625
Hydrophobic surface: 219.017	Hydrophilic surface: 163.188

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.