MMsINC Database Search


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MMsINC code: MMs03925911

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1CCCCCC1c1ccccc1

InChI:

InChI=1/C13H18O/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12-14H,2,5-6,9-10H2/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1022 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.87652	SlogP: 3.0952	Reactive groups: 0

Topological Properties
Globularity: 0.193143	Sterimol/B1: 3.59811	Sterimol/B2: 3.75964	Sterimol/B3: 4.0528
Sterimol/B4: 4.26955	Sterimol/L: 12.2351

Surface and Volume Properties
Accessible surface: 405.453	Positive charged surface: 283.261	Negative charged surface: 122.193	Volume: 207.5
Hydrophobic surface: 371.005	Hydrophilic surface: 34.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.