MMsINC Database Search


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MMsINC code: MMs03089576

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O1C(Cc2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5481 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.55379	SlogP: 1.19917	Reactive groups: 0

Topological Properties
Globularity: 0.0447334	Sterimol/B1: 2.7294	Sterimol/B2: 2.8068	Sterimol/B3: 3.77094
Sterimol/B4: 4.99098	Sterimol/L: 11.1291

Surface and Volume Properties
Accessible surface: 368.612	Positive charged surface: 235.793	Negative charged surface: 132.819	Volume: 174.375
Hydrophobic surface: 198.885	Hydrophilic surface: 169.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.