MMsINC Database Search


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MMsINC code: MMs02417071

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

OC1CC(CC1)C1CC2C(=CC(=O)CC2)CC1

InChI:

InChI=1/C15H22O2/c16-14-5-3-11-7-10(1-2-12(11)8-14)13-4-6-15(17)9-13/h8,10-11,13,15,17H,1-7,9H2/t10-,11-,13+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0832 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.13213	SlogP: 2.853	Reactive groups: 1

Topological Properties
Globularity: 0.0701261	Sterimol/B1: 2.61873	Sterimol/B2: 2.84372	Sterimol/B3: 3.19997
Sterimol/B4: 5.80759	Sterimol/L: 14.2613

Surface and Volume Properties
Accessible surface: 456.645	Positive charged surface: 336.883	Negative charged surface: 119.762	Volume: 244.375
Hydrophobic surface: 357.926	Hydrophilic surface: 98.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.