MMsINC Database Search


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MMsINC code: MMs02435740

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

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

InChI:

InChI=1/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5818 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.30218	SlogP: 2.4048	Reactive groups: 0

Topological Properties
Globularity: 0.20622	Sterimol/B1: 3.48039	Sterimol/B2: 3.96764	Sterimol/B3: 4.05701
Sterimol/B4: 6.13744	Sterimol/L: 11.2607

Surface and Volume Properties
Accessible surface: 452.219	Positive charged surface: 300.509	Negative charged surface: 151.709	Volume: 228.375
Hydrophobic surface: 355.618	Hydrophilic surface: 96.601

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.