MMsINC Database Search


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MMsINC code: MMs00465613

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC1CCCCC1c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H18O/c17-16-8-4-3-7-15(16)14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-17H,3-4,7-8H2/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0977 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.23918	SlogP: 3.8583	Reactive groups: 0

Topological Properties
Globularity: 0.114289	Sterimol/B1: 3.78112	Sterimol/B2: 4.05733	Sterimol/B3: 4.3009
Sterimol/B4: 4.41691	Sterimol/L: 14.3271

Surface and Volume Properties
Accessible surface: 460.571	Positive charged surface: 295.403	Negative charged surface: 154.097	Volume: 239.875
Hydrophobic surface: 419.523	Hydrophilic surface: 41.048

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.