MMsINC Database Search


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MMsINC code: MMs02218393

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

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

InChI:

InChI=1/C13H18O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5632 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.49019	SlogP: 2.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0966667	Sterimol/B1: 2.52799	Sterimol/B2: 2.55489	Sterimol/B3: 4.60571
Sterimol/B4: 5.83895	Sterimol/L: 14.7324

Surface and Volume Properties
Accessible surface: 450.349	Positive charged surface: 293.561	Negative charged surface: 156.788	Volume: 230.75
Hydrophobic surface: 349.205	Hydrophilic surface: 101.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.