MMsINC Database Search


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MMsINC code: MMs02253281

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)CC(O)(CC)c1ccccc1)CC

InChI:

InChI=1/C13H18O3/c1-3-13(15,10-12(14)16-4-2)11-8-6-5-7-9-11/h5-9,15H,3-4,10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4804 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.30218	SlogP: 2.5489	Reactive groups: 1

Topological Properties
Globularity: 0.105471	Sterimol/B1: 2.52456	Sterimol/B2: 3.0618	Sterimol/B3: 4.19159
Sterimol/B4: 6.6023	Sterimol/L: 14.6889

Surface and Volume Properties
Accessible surface: 462.76	Positive charged surface: 303.828	Negative charged surface: 158.932	Volume: 230
Hydrophobic surface: 363.035	Hydrophilic surface: 99.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.