MMsINC Database Search


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MMsINC code: MMs03137477

Type: Neutral
Formula: C₁₃H₂₂O₂

SMILES:

OC(CCCC=1CCC(CC=1)C=O)(C)C

InChI:

InChI=1/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.301 kcal/mol

Physical Properties
Molecular Weight: 210.317 g/mol	logS: -1.37367	SlogP: 2.853	Reactive groups: 1

Topological Properties
Globularity: 0.098877	Sterimol/B1: 3.37758	Sterimol/B2: 3.46972	Sterimol/B3: 3.73403
Sterimol/B4: 3.74026	Sterimol/L: 15.2803

Surface and Volume Properties
Accessible surface: 462.941	Positive charged surface: 333.725	Negative charged surface: 129.216	Volume: 234.625
Hydrophobic surface: 318.697	Hydrophilic surface: 144.244

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

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.