MMsINC Database Search


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MMsINC code: MMs03380303

Type: Neutral
Formula: C₁₃H₂₂O₂

SMILES:

OC(CCC1CC(CC(=C1)C)C=O)(C)C

InChI:

InChI=1/C13H22O2/c1-10-6-11(4-5-13(2,3)15)8-12(7-10)9-14/h6,9,11-12,15H,4-5,7-8H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7901 kcal/mol

Physical Properties
Molecular Weight: 210.317 g/mol	logS: -1.37367	SlogP: 2.7089	Reactive groups: 1

Topological Properties
Globularity: 0.134026	Sterimol/B1: 2.00379	Sterimol/B2: 3.45209	Sterimol/B3: 3.47796
Sterimol/B4: 6.68285	Sterimol/L: 12.3884

Surface and Volume Properties
Accessible surface: 450.882	Positive charged surface: 314.837	Negative charged surface: 136.045	Volume: 230.625
Hydrophobic surface: 314.376	Hydrophilic surface: 136.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.