MMsINC Database Search


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MMsINC code: MMs03379773

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C1CC(C)(C)C(\C=C\C=C)C(=C1)C

InChI:

InChI=1/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8,12H,1,9H2,2-4H3/b7-6+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4722 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -4.34686	SlogP: 3.2901	Reactive groups: 1

Topological Properties
Globularity: 0.228639	Sterimol/B1: 2.29565	Sterimol/B2: 3.11022	Sterimol/B3: 4.32015
Sterimol/B4: 7.42354	Sterimol/L: 12.2887

Surface and Volume Properties
Accessible surface: 419.024	Positive charged surface: 246.684	Negative charged surface: 172.34	Volume: 215.75
Hydrophobic surface: 301.737	Hydrophilic surface: 117.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.