MMsINC Database Search


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MMsINC code: MMs00046563

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(C(OCC)C)c1ccccc1O

InChI:

InChI=1/C10H14O3/c1-3-12-8(2)13-10-7-5-4-6-9(10)11/h4-8,11H,3H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0296 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.7511	SlogP: 2.1535	Reactive groups: 0

Topological Properties
Globularity: 0.243502	Sterimol/B1: 2.41027	Sterimol/B2: 2.96684	Sterimol/B3: 4.46981
Sterimol/B4: 6.92102	Sterimol/L: 10.43

Surface and Volume Properties
Accessible surface: 398.253	Positive charged surface: 264.029	Negative charged surface: 134.224	Volume: 182.5
Hydrophobic surface: 290.577	Hydrophilic surface: 107.676

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.