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MMsINC code: MMs03380049

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

OC(=O)C1(CCC(=CC1)C)C1(CCCC1=C)C

InChI:

InChI=1/C15H22O2/c1-11-6-9-15(10-7-11,13(16)17)14(3)8-4-5-12(14)2/h6H,2,4-5,7-10H2,1,3H3,(H,16,17)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6727 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -2.94716	SlogP: 3.934	Reactive groups: 0

Topological Properties
Globularity: 0.240694	Sterimol/B1: 3.66005	Sterimol/B2: 4.08106	Sterimol/B3: 4.1657
Sterimol/B4: 4.67076	Sterimol/L: 11.9893

Surface and Volume Properties
Accessible surface: 429.598	Positive charged surface: 300.673	Negative charged surface: 128.925	Volume: 246.125
Hydrophobic surface: 327.644	Hydrophilic surface: 101.954

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

MMs03380050
PUBCHEM-ZINC05767188