MMsINC Database Search


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MMsINC code: MMs03379772

Type: Neutral
Formula: C₁₃H₂₂O₂

SMILES:

O=C1CC(C)(C)C(CCC(O)C)C(=C1)C

InChI:

InChI=1/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2808 kcal/mol

Physical Properties
Molecular Weight: 210.317 g/mol	logS: -2.61922	SlogP: 2.7089	Reactive groups: 1

Topological Properties
Globularity: 0.130623	Sterimol/B1: 2.50018	Sterimol/B2: 3.29191	Sterimol/B3: 3.47744
Sterimol/B4: 6.76201	Sterimol/L: 12.8533

Surface and Volume Properties
Accessible surface: 428.222	Positive charged surface: 279.618	Negative charged surface: 148.604	Volume: 227.5
Hydrophobic surface: 288.293	Hydrophilic surface: 139.929

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.