MMsINC Database Search


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MMsINC code: MMs02366099

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

Oc1cc2c(cc1CC)C(CCC2(C)C)(C)C

InChI:

InChI=1/C16H24O/c1-6-11-9-12-13(10-14(11)17)16(4,5)8-7-15(12,2)3/h9-10,17H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5747 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -5.63574	SlogP: 4.30357	Reactive groups: 0

Topological Properties
Globularity: 0.180711	Sterimol/B1: 2.93369	Sterimol/B2: 4.18726	Sterimol/B3: 4.76823
Sterimol/B4: 5.02549	Sterimol/L: 12.2138

Surface and Volume Properties
Accessible surface: 459.5	Positive charged surface: 312.577	Negative charged surface: 146.923	Volume: 260.875
Hydrophobic surface: 329.471	Hydrophilic surface: 130.029

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.