MMsINC Database Search


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MMsINC code: MMs00793847

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(CC)C)c1ccc(cc1OCC)C=O

InChI:

InChI=1/C13H18O3/c1-4-10(3)16-12-7-6-11(9-14)8-13(12)15-5-2/h6-10H,4-5H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2682 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.67515	SlogP: 3.0751	Reactive groups: 1

Topological Properties
Globularity: 0.127905	Sterimol/B1: 2.20047	Sterimol/B2: 3.99969	Sterimol/B3: 5.37476
Sterimol/B4: 7.33442	Sterimol/L: 11.6818

Surface and Volume Properties
Accessible surface: 480.024	Positive charged surface: 335.306	Negative charged surface: 144.717	Volume: 231.125
Hydrophobic surface: 344.452	Hydrophilic surface: 135.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.