MMsINC Database Search


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MMsINC code: MMs02864138

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C)c1ccccc1C(C(=O)CC)CC

InChI:

InChI=1/C13H18O2/c1-4-10(12(14)5-2)11-8-6-7-9-13(11)15-3/h6-10H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7499 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.72776	SlogP: 3.1679	Reactive groups: 1

Topological Properties
Globularity: 0.362954	Sterimol/B1: 2.3059	Sterimol/B2: 3.65377	Sterimol/B3: 5.81491
Sterimol/B4: 6.51152	Sterimol/L: 11.6139

Surface and Volume Properties
Accessible surface: 443.438	Positive charged surface: 318.699	Negative charged surface: 124.739	Volume: 222.375
Hydrophobic surface: 381.282	Hydrophilic surface: 62.156

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.