MMsINC Database Search


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MMsINC code: MMs03537911

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

Oc1ccc(cc1C1CCCC1)C1CCCC1

InChI:

InChI=1/C16H22O/c17-16-10-9-14(12-5-1-2-6-12)11-15(16)13-7-3-4-8-13/h9-13,17H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2137 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -5.575	SlogP: 4.7074	Reactive groups: 0

Topological Properties
Globularity: 0.110564	Sterimol/B1: 3.41916	Sterimol/B2: 3.46695	Sterimol/B3: 3.76594
Sterimol/B4: 5.79521	Sterimol/L: 13.4011

Surface and Volume Properties
Accessible surface: 483.095	Positive charged surface: 358.787	Negative charged surface: 124.308	Volume: 253
Hydrophobic surface: 439.586	Hydrophilic surface: 43.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.