MMsINC Database Search


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MMsINC code: MMs02903858

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(CCCCC)c1ccccc1

InChI:

InChI=1/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12-13H,2-3,5,10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5027 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.23054	SlogP: 3.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0770416	Sterimol/B1: 2.13342	Sterimol/B2: 3.62717	Sterimol/B3: 3.63292
Sterimol/B4: 4.43999	Sterimol/L: 14.7762

Surface and Volume Properties
Accessible surface: 429.362	Positive charged surface: 287.732	Negative charged surface: 141.63	Volume: 203.75
Hydrophobic surface: 370.428	Hydrophilic surface: 58.934

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