MMsINC Database Search


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MMsINC code: MMs03412939

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(CC(O)CO)c1ccccc1CCC

InChI:

InChI=1/C12H18O3/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13/h3-4,6-7,11,13-14H,2,5,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.002 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.22109	SlogP: 1.37107	Reactive groups: 0

Topological Properties
Globularity: 0.0743722	Sterimol/B1: 2.05636	Sterimol/B2: 2.47997	Sterimol/B3: 3.68574
Sterimol/B4: 8.83932	Sterimol/L: 12.6563

Surface and Volume Properties
Accessible surface: 458.671	Positive charged surface: 318.913	Negative charged surface: 139.758	Volume: 220.375
Hydrophobic surface: 339.966	Hydrophilic surface: 118.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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.