MMsINC Database Search


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MMsINC code: MMs02215484

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O(C(=O)Cc1ccccc1)C1CCCCC1

InChI:

InChI=1/C14H18O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8722 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.29922	SlogP: 3.10497	Reactive groups: 1

Topological Properties
Globularity: 0.0726349	Sterimol/B1: 2.25827	Sterimol/B2: 3.52837	Sterimol/B3: 4.21745
Sterimol/B4: 4.56145	Sterimol/L: 14.5897

Surface and Volume Properties
Accessible surface: 470.55	Positive charged surface: 323.06	Negative charged surface: 147.489	Volume: 229.625
Hydrophobic surface: 444.488	Hydrophilic surface: 26.062

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.