MMsINC Database Search


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MMsINC code: MMs03504059

Type: Neutral
Formula: C₁₆H₂₈O

SMILES:

OC1CC(CC(C1)C)CC1CC=C(C)C1(C)C

InChI:

InChI=1/C16H28O/c1-11-7-13(10-15(17)8-11)9-14-6-5-12(2)16(14,3)4/h5,11,13-15,17H,6-10H2,1-4H3/t11-,13+,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8109 kcal/mol

Physical Properties
Molecular Weight: 236.399 g/mol	logS: -4.56016	SlogP: 4.166	Reactive groups: 0

Topological Properties
Globularity: 0.174191	Sterimol/B1: 2.42349	Sterimol/B2: 3.97592	Sterimol/B3: 4.13444
Sterimol/B4: 5.51862	Sterimol/L: 13.3638

Surface and Volume Properties
Accessible surface: 473.229	Positive charged surface: 354.715	Negative charged surface: 118.514	Volume: 269.875
Hydrophobic surface: 377.827	Hydrophilic surface: 95.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.