MMsINC Database Search


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MMsINC code: MMs02367066

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C)c1ccc(cc1)C(C(OCC)=O)(C)C

InChI:

InChI=1/C13H18O3/c1-5-16-12(14)13(2,3)10-6-8-11(15-4)9-7-10/h6-9H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8926 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.60921	SlogP: 2.5359	Reactive groups: 0

Topological Properties
Globularity: 0.104715	Sterimol/B1: 2.55935	Sterimol/B2: 3.15558	Sterimol/B3: 4.57217
Sterimol/B4: 4.88776	Sterimol/L: 15.3745

Surface and Volume Properties
Accessible surface: 465.71	Positive charged surface: 329.772	Negative charged surface: 135.939	Volume: 231.875
Hydrophobic surface: 377.676	Hydrophilic surface: 88.034

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

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.