MMsINC Database Search


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MMsINC code: MMs02226891

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

OC1(CCCCC1CO)c1ccccc1

InChI:

InChI=1/C13H18O2/c14-10-12-8-4-5-9-13(12,15)11-6-2-1-3-7-11/h1-3,6-7,12,14-15H,4-5,8-10H2/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2723 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.29906	SlogP: 2.3682	Reactive groups: 0

Topological Properties
Globularity: 0.202488	Sterimol/B1: 3.0549	Sterimol/B2: 3.88152	Sterimol/B3: 3.91776
Sterimol/B4: 5.42288	Sterimol/L: 12.0623

Surface and Volume Properties
Accessible surface: 409.656	Positive charged surface: 283.452	Negative charged surface: 126.203	Volume: 214.5
Hydrophobic surface: 338.467	Hydrophilic surface: 71.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.