MMsINC Database Search


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MMsINC code: MMs03247017

Type: Neutral
Formula: C₁₃H₂₂O₂

SMILES:

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

InChI:

InChI=1/C13H22O2/c1-13(2,15)8-4-7-11-5-3-6-12(9-11)10-14/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)=31.2054 kcal/mol

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

Topological Properties
Globularity: 0.104903	Sterimol/B1: 3.092	Sterimol/B2: 3.75523	Sterimol/B3: 3.897
Sterimol/B4: 4.41628	Sterimol/L: 14.0741

Surface and Volume Properties
Accessible surface: 463.215	Positive charged surface: 335.817	Negative charged surface: 127.398	Volume: 233.625
Hydrophobic surface: 318.665	Hydrophilic surface: 144.55

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.