MMsINC Database Search


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MMsINC code: MMs02240602

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(CC)CC)C(=O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7882 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.88604	SlogP: 2.96087	Reactive groups: 1

Topological Properties
Globularity: 0.0813422	Sterimol/B1: 2.0428	Sterimol/B2: 2.77194	Sterimol/B3: 3.87747
Sterimol/B4: 7.11031	Sterimol/L: 13.169

Surface and Volume Properties
Accessible surface: 453.371	Positive charged surface: 305.715	Negative charged surface: 147.657	Volume: 225.125
Hydrophobic surface: 397.097	Hydrophilic surface: 56.274

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.