MMsINC Database Search


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MMsINC code: MMs00047501

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)CC

InChI:

InChI=1/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2361 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -4.1134	SlogP: 3.1608	Reactive groups: 0

Topological Properties
Globularity: 0.0541573	Sterimol/B1: 2.72051	Sterimol/B2: 3.62263	Sterimol/B3: 3.62563
Sterimol/B4: 5.17138	Sterimol/L: 14.5289

Surface and Volume Properties
Accessible surface: 452.451	Positive charged surface: 296.088	Negative charged surface: 156.363	Volume: 223.5
Hydrophobic surface: 340.865	Hydrophilic surface: 111.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.