MMsINC Database Search


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MMsINC code: MMs02304676

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(C)C)c1ccccc1C(OC(C)C)=O

InChI:

InChI=1/C13H18O3/c1-9(2)15-12-8-6-5-7-11(12)13(14)16-10(3)4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2829 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -3.12583	SlogP: 3.039	Reactive groups: 0

Topological Properties
Globularity: 0.0865587	Sterimol/B1: 2.21955	Sterimol/B2: 3.62459	Sterimol/B3: 4.48456
Sterimol/B4: 6.81189	Sterimol/L: 13.1184

Surface and Volume Properties
Accessible surface: 475.145	Positive charged surface: 318.3	Negative charged surface: 156.845	Volume: 234.375
Hydrophobic surface: 367.09	Hydrophilic surface: 108.055

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.