MMsINC Database Search


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MMsINC code: MMs00445650

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1c2c(CCC1(C)C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1252 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.59478	SlogP: 3.42103	Reactive groups: 0

Topological Properties
Globularity: 0.110666	Sterimol/B1: 3.24185	Sterimol/B2: 3.35487	Sterimol/B3: 3.44667
Sterimol/B4: 6.45937	Sterimol/L: 11.8602

Surface and Volume Properties
Accessible surface: 437.921	Positive charged surface: 305.394	Negative charged surface: 132.526	Volume: 233.625
Hydrophobic surface: 364.959	Hydrophilic surface: 72.962

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

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.