MMsINC Database Search


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MMsINC code: MMs02471778

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

OC1(CCCCCC1=O)c1ccccc1

InChI:

InChI=1/C13H16O2/c14-12-9-5-2-6-10-13(12,15)11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2133 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.63854	SlogP: 2.7189	Reactive groups: 0

Topological Properties
Globularity: 0.130638	Sterimol/B1: 3.39114	Sterimol/B2: 3.61773	Sterimol/B3: 3.77352
Sterimol/B4: 3.96925	Sterimol/L: 12.2454

Surface and Volume Properties
Accessible surface: 400.417	Positive charged surface: 247.753	Negative charged surface: 152.664	Volume: 208.125
Hydrophobic surface: 352.749	Hydrophilic surface: 47.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.