MMsINC Database Search


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MMsINC code: MMs03219740

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

O(C)c1c(C(=O)C)c(O)cc(O)c1O

InChI:

InChI=1/C9H10O5/c1-4(10)7-5(11)3-6(12)8(13)9(7)14-2/h3,11-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8279 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -0.66168	SlogP: 1.0146	Reactive groups: 0

Topological Properties
Globularity: 0.16012	Sterimol/B1: 2.18336	Sterimol/B2: 3.87992	Sterimol/B3: 4.04219
Sterimol/B4: 5.83369	Sterimol/L: 10.5677

Surface and Volume Properties
Accessible surface: 379.427	Positive charged surface: 255.198	Negative charged surface: 124.229	Volume: 174
Hydrophobic surface: 210.267	Hydrophilic surface: 169.16

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.