MMsINC Database Search


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MMsINC code: MMs02231124

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)CCOC

InChI:

InChI=1/C13H18O3/c1-10(2)11-4-6-12(7-5-11)13(14)16-9-8-15-3/h4-7,10H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7688 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -3.41361	SlogP: 2.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0503227	Sterimol/B1: 2.46606	Sterimol/B2: 2.90104	Sterimol/B3: 4.68082
Sterimol/B4: 5.82288	Sterimol/L: 15.0219

Surface and Volume Properties
Accessible surface: 488.707	Positive charged surface: 357.703	Negative charged surface: 131.004	Volume: 232
Hydrophobic surface: 404.553	Hydrophilic surface: 84.154

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.