MMsINC Database Search


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MMsINC code: MMs02515844

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

o1cc(c2c1CC1CCCC(C)C1(C)C2O)C

InChI:

InChI=1/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3/t10-,11+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4909 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.01773	SlogP: 3.71549	Reactive groups: 0

Topological Properties
Globularity: 0.257283	Sterimol/B1: 3.60843	Sterimol/B2: 3.88792	Sterimol/B3: 3.96905
Sterimol/B4: 5.118	Sterimol/L: 11.7719

Surface and Volume Properties
Accessible surface: 428.344	Positive charged surface: 285.685	Negative charged surface: 142.659	Volume: 241.5
Hydrophobic surface: 354.301	Hydrophilic surface: 74.043

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.