MMsINC Database Search


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MMsINC code: MMs03025857

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O1C(O)(Cc2c(C1=O)c(O)ccc2)C

InChI:

InChI=1/C10H10O4/c1-10(13)5-6-3-2-4-7(11)8(6)9(12)14-10/h2-4,11,13H,5H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1468 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.76916	SlogP: 0.81357	Reactive groups: 0

Topological Properties
Globularity: 0.0780426	Sterimol/B1: 2.56316	Sterimol/B2: 3.59124	Sterimol/B3: 4.16922
Sterimol/B4: 4.68959	Sterimol/L: 11.1117

Surface and Volume Properties
Accessible surface: 367.732	Positive charged surface: 220.834	Negative charged surface: 146.898	Volume: 173.5
Hydrophobic surface: 216.115	Hydrophilic surface: 151.617

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.