MMsINC Database Search


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MMsINC code: MMs02370592

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)Cc1ccccc1)CCC(OC)C

InChI:

InChI=1/C13H18O3/c1-11(15-2)8-9-16-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5409 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.4997	SlogP: 2.19727	Reactive groups: 1

Topological Properties
Globularity: 0.0583232	Sterimol/B1: 2.79492	Sterimol/B2: 3.5979	Sterimol/B3: 3.74702
Sterimol/B4: 5.47761	Sterimol/L: 15.5726

Surface and Volume Properties
Accessible surface: 494.28	Positive charged surface: 351.963	Negative charged surface: 142.317	Volume: 234
Hydrophobic surface: 430.966	Hydrophilic surface: 63.314

Pharmacophoric Properties
Hydrogen bond donors: 0	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.