MMsINC Database Search


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MMsINC code: MMs02230453

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

OC1CCCC2=CC(=O)CCC12C(C)C

InChI:

InChI=1/C13H20O2/c1-9(2)13-7-6-11(14)8-10(13)4-3-5-12(13)15/h8-9,12,15H,3-7H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3131 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -2.20373	SlogP: 2.4629	Reactive groups: 1

Topological Properties
Globularity: 0.455734	Sterimol/B1: 2.45278	Sterimol/B2: 4.12283	Sterimol/B3: 5.55515
Sterimol/B4: 5.59519	Sterimol/L: 9.731

Surface and Volume Properties
Accessible surface: 387.208	Positive charged surface: 263.205	Negative charged surface: 124.003	Volume: 213.875
Hydrophobic surface: 272.589	Hydrophilic surface: 114.619

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.