MMsINC Database Search


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MMsINC code: MMs02216554

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O1C(COC12CCCCC2)c1ccccc1

InChI:

InChI=1/C14H18O2/c1-3-7-12(8-4-1)13-11-15-14(16-13)9-5-2-6-10-14/h1,3-4,7-8,13H,2,5-6,9-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1826 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.31966	SlogP: 3.5304	Reactive groups: 0

Topological Properties
Globularity: 0.0723218	Sterimol/B1: 3.0792	Sterimol/B2: 3.46881	Sterimol/B3: 3.87057
Sterimol/B4: 4.29837	Sterimol/L: 14.1135

Surface and Volume Properties
Accessible surface: 439.494	Positive charged surface: 305.391	Negative charged surface: 134.103	Volume: 226.875
Hydrophobic surface: 429.441	Hydrophilic surface: 10.053

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.