MMsINC Database Search


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MMsINC code: MMs02864381

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(CC(O)c1ccccc1)CCOC

InChI:

InChI=1/C11H16O3/c1-13-7-8-14-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2216 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.44118	SlogP: 1.4785	Reactive groups: 0

Topological Properties
Globularity: 0.0571584	Sterimol/B1: 2.97965	Sterimol/B2: 3.31339	Sterimol/B3: 3.67242
Sterimol/B4: 4.34793	Sterimol/L: 15.0368

Surface and Volume Properties
Accessible surface: 446.984	Positive charged surface: 331.948	Negative charged surface: 115.036	Volume: 204.25
Hydrophobic surface: 393.765	Hydrophilic surface: 53.219

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.