MMsINC Database Search


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MMsINC code: MMs02394231

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O=C1CCC(C)=C(\C=C\C(=O)C)C1(C)C

InChI:

InChI=1/C13H18O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7H,5,8H2,1-4H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3792 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -1.81037	SlogP: 2.8372	Reactive groups: 1

Topological Properties
Globularity: 0.169215	Sterimol/B1: 2.43973	Sterimol/B2: 2.85919	Sterimol/B3: 4.27217
Sterimol/B4: 6.46405	Sterimol/L: 12.2112

Surface and Volume Properties
Accessible surface: 425.854	Positive charged surface: 269.123	Negative charged surface: 156.732	Volume: 220.875
Hydrophobic surface: 320.496	Hydrophilic surface: 105.358

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

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.