MMsINC Database Search


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MMsINC code: MMs00451091

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

Oc1ccccc1C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C16H22O/c1-15(2)11-8-9-16(15,3)13(10-11)12-6-4-5-7-14(12)17/h4-7,11,13,17H,8-10H2,1-3H3/t11-,13+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.248 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -5.6163	SlogP: 4.322	Reactive groups: 0

Topological Properties
Globularity: 0.272826	Sterimol/B1: 2.75293	Sterimol/B2: 3.31696	Sterimol/B3: 5.22236
Sterimol/B4: 5.34584	Sterimol/L: 11.7611

Surface and Volume Properties
Accessible surface: 420.69	Positive charged surface: 286.842	Negative charged surface: 133.848	Volume: 246.5
Hydrophobic surface: 344.613	Hydrophilic surface: 76.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.