MMsINC Database Search


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MMsINC code: MMs00465685

Type: Neutral
Formula: C₁₇H₂₂O

SMILES:

OC(CCCCC)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H22O/c1-3-4-7-13-17(2,18)16-12-8-10-14-9-5-6-11-15(14)16/h5-6,8-12,18H,3-4,7,13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2496 kcal/mol

Physical Properties
Molecular Weight: 242.362 g/mol	logS: -5.43563	SlogP: 4.9391	Reactive groups: 0

Topological Properties
Globularity: 0.102289	Sterimol/B1: 2.52167	Sterimol/B2: 4.34298	Sterimol/B3: 5.02317
Sterimol/B4: 5.4431	Sterimol/L: 14.7534

Surface and Volume Properties
Accessible surface: 510.401	Positive charged surface: 320.021	Negative charged surface: 179.044	Volume: 264
Hydrophobic surface: 442.106	Hydrophilic surface: 68.295

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

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.