MMsINC Database Search


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MMsINC code: MMs02441160

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O=C1CCC2(C(=C1)CCC(C)C2C)C

InChI:

InChI=1/C13H20O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h8-10H,4-7H2,1-3H3/t9-,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2659 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -4.17529	SlogP: 3.348	Reactive groups: 1

Topological Properties
Globularity: 0.225553	Sterimol/B1: 2.66987	Sterimol/B2: 4.13686	Sterimol/B3: 4.13805
Sterimol/B4: 4.69914	Sterimol/L: 11.2417

Surface and Volume Properties
Accessible surface: 386.932	Positive charged surface: 258.416	Negative charged surface: 128.516	Volume: 212.5
Hydrophobic surface: 288.446	Hydrophilic surface: 98.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.