MMsINC Database Search


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MMsINC code: MMs02123613

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(CC(OC)OC)c1ccccc1C

InChI:

InChI=1/C11H16O3/c1-9-6-4-5-7-10(9)14-8-11(12-2)13-3/h4-7,11H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4608 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.76174	SlogP: 1.99272	Reactive groups: 0

Topological Properties
Globularity: 0.0977252	Sterimol/B1: 2.15537	Sterimol/B2: 3.87622	Sterimol/B3: 4.06489
Sterimol/B4: 6.49614	Sterimol/L: 12.6484

Surface and Volume Properties
Accessible surface: 434.174	Positive charged surface: 327.525	Negative charged surface: 106.649	Volume: 206.5
Hydrophobic surface: 418.465	Hydrophilic surface: 15.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.