MMsINC Database Search


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MMsINC code: MMs00007388

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(CC)c1ccc(cc1OC)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3202 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.58387	SlogP: 1.8526	Reactive groups: 0

Topological Properties
Globularity: 0.039568	Sterimol/B1: 2.4957	Sterimol/B2: 2.76516	Sterimol/B3: 4.15658
Sterimol/B4: 5.81224	Sterimol/L: 12.7659

Surface and Volume Properties
Accessible surface: 410.707	Positive charged surface: 310.561	Negative charged surface: 100.147	Volume: 185
Hydrophobic surface: 309.654	Hydrophilic surface: 101.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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.