MMsINC Database Search


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MMsINC code: MMs03269497

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O1c2c(OCC1)c(O)ccc2C(=O)C

InChI:

InChI=1/C10H10O4/c1-6(11)7-2-3-8(12)10-9(7)13-4-5-14-10/h2-3,12H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.661 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.5848	SlogP: 1.366	Reactive groups: 0

Topological Properties
Globularity: 0.0459931	Sterimol/B1: 2.7834	Sterimol/B2: 3.00348	Sterimol/B3: 3.35565
Sterimol/B4: 5.80498	Sterimol/L: 11.0439

Surface and Volume Properties
Accessible surface: 373.868	Positive charged surface: 263.52	Negative charged surface: 110.348	Volume: 174.375
Hydrophobic surface: 277.933	Hydrophilic surface: 95.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.