MMsINC Database Search


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MMsINC code: MMs00019986

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

OC1(CCCCC1)C(=O)c1ccccc1

InChI:

InChI=1/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1931 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.95839	SlogP: 2.5645	Reactive groups: 0

Topological Properties
Globularity: 0.101608	Sterimol/B1: 3.18258	Sterimol/B2: 3.26218	Sterimol/B3: 3.58068
Sterimol/B4: 4.60542	Sterimol/L: 12.7165

Surface and Volume Properties
Accessible surface: 405.664	Positive charged surface: 265.966	Negative charged surface: 139.699	Volume: 211
Hydrophobic surface: 356.705	Hydrophilic surface: 48.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.