MMsINC Database Search


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MMsINC code: MMs03026675

Type: Ionized
Formula: C₁₅H₂₃O₂-

SMILES:

O=C([O-])C(C)C=1CCC(CC=1)C1CCCCC1

InChI:

InChI=1/C15H24O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7,11,13-14H,2-6,8-10H2,1H3,(H,16,17)/p-1/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.27 kcal/mol

Physical Properties
Molecular Weight: 235.347 g/mol	logS: -5.00523	SlogP: 2.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0817684	Sterimol/B1: 2.2933	Sterimol/B2: 3.69247	Sterimol/B3: 3.92355
Sterimol/B4: 5.45815	Sterimol/L: 14.4644

Surface and Volume Properties
Accessible surface: 478.449	Positive charged surface: 346.711	Negative charged surface: 131.738	Volume: 254.875
Hydrophobic surface: 370.772	Hydrophilic surface: 107.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03026674
PUBCHEM-ZINC03628524