MMsINC Database Search


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MMsINC code: MMs02328443

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O1c2c(OCC1CO)c(OC)ccc2

InChI:

InChI=1/C10H12O4/c1-12-8-3-2-4-9-10(8)13-6-7(5-11)14-9/h2-4,7,11H,5-6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4438 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.48232	SlogP: 0.8273	Reactive groups: 0

Topological Properties
Globularity: 0.0348623	Sterimol/B1: 2.61563	Sterimol/B2: 2.78227	Sterimol/B3: 3.01764
Sterimol/B4: 5.87443	Sterimol/L: 12.6134

Surface and Volume Properties
Accessible surface: 400.091	Positive charged surface: 305.639	Negative charged surface: 94.4515	Volume: 183.25
Hydrophobic surface: 322.734	Hydrophilic surface: 77.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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.