MMsINC Database Search


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MMsINC code: MMs02851740

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O1C(COc2c(cccc2)C1=O)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.638 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.76329	SlogP: 0.5967	Reactive groups: 0

Topological Properties
Globularity: 0.0707391	Sterimol/B1: 2.55133	Sterimol/B2: 3.4195	Sterimol/B3: 3.74082
Sterimol/B4: 4.57582	Sterimol/L: 12.0163

Surface and Volume Properties
Accessible surface: 379.848	Positive charged surface: 233.652	Negative charged surface: 146.196	Volume: 176
Hydrophobic surface: 264.095	Hydrophilic surface: 115.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.