MMsINC Database Search


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MMsINC code: MMs02864924

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

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

InChI:

InChI=1/C14H20O3/c1-11(17-10-15)9-16-13-7-5-12(6-8-13)14(2,3)4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9359 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -4.0865	SlogP: 2.9244	Reactive groups: 0

Topological Properties
Globularity: 0.0796248	Sterimol/B1: 2.46143	Sterimol/B2: 3.25758	Sterimol/B3: 4.26608
Sterimol/B4: 5.59541	Sterimol/L: 14.8471

Surface and Volume Properties
Accessible surface: 489.511	Positive charged surface: 323.141	Negative charged surface: 166.371	Volume: 247.75
Hydrophobic surface: 338.663	Hydrophilic surface: 150.848

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.