MMsINC Database Search


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MMsINC code: MMs01742412

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

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

InChI:

InChI=1/C13H18O2/c1-4-12(14)9-11-5-7-13(8-6-11)15-10(2)3/h5-8,10H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7406 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.66519	SlogP: 2.99537	Reactive groups: 1

Topological Properties
Globularity: 0.063959	Sterimol/B1: 2.50615	Sterimol/B2: 2.60272	Sterimol/B3: 4.1621
Sterimol/B4: 5.06197	Sterimol/L: 15.2639

Surface and Volume Properties
Accessible surface: 461.163	Positive charged surface: 316.525	Negative charged surface: 144.638	Volume: 222.5
Hydrophobic surface: 368.105	Hydrophilic surface: 93.058

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.