MMsINC Database Search


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MMsINC code: MMs03292046

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

OC1CC(=O)c2c(C1)cc(O)cc2O

InChI:

InChI=1/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9974 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -0.82914	SlogP: 0.58757	Reactive groups: 0

Topological Properties
Globularity: 0.0583351	Sterimol/B1: 2.56301	Sterimol/B2: 2.78075	Sterimol/B3: 3.08593
Sterimol/B4: 5.90555	Sterimol/L: 11.0573

Surface and Volume Properties
Accessible surface: 368.83	Positive charged surface: 234.918	Negative charged surface: 133.912	Volume: 171.625
Hydrophobic surface: 190.325	Hydrophilic surface: 178.505

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.