MMsINC Database Search


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MMsINC code: MMs02336209

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

OC1CCCCC1c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H22O/c1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(14)16/h7-11,14-16H,3-6H2,1-2H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7835 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -3.86566	SlogP: 3.8285	Reactive groups: 0

Topological Properties
Globularity: 0.105454	Sterimol/B1: 2.69457	Sterimol/B2: 3.21498	Sterimol/B3: 4.65743
Sterimol/B4: 5.03411	Sterimol/L: 14.0335

Surface and Volume Properties
Accessible surface: 466.381	Positive charged surface: 337.086	Negative charged surface: 129.295	Volume: 243.75
Hydrophobic surface: 382.561	Hydrophilic surface: 83.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.