MMsINC Database Search


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MMsINC code: MMs03026654

Type: Ionized
Formula: C₁₅H₂₃O₂-

SMILES:

O=C([O-])C(C)C=1CCC(CC=1)C1(CCCC1)C

InChI:

InChI=1/C15H24O2/c1-11(14(16)17)12-5-7-13(8-6-12)15(2)9-3-4-10-15/h5,11,13H,3-4,6-10H2,1-2H3,(H,16,17)/p-1/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8339 kcal/mol

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

Topological Properties
Globularity: 0.131146	Sterimol/B1: 2.48321	Sterimol/B2: 3.84024	Sterimol/B3: 4.02914
Sterimol/B4: 5.10637	Sterimol/L: 13.4435

Surface and Volume Properties
Accessible surface: 464.88	Positive charged surface: 319.229	Negative charged surface: 145.651	Volume: 257.125
Hydrophobic surface: 345.567	Hydrophilic surface: 119.313

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:

MMs03026653
PUBCHEM-ZINC03628510