MMsINC Database Search


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MMsINC code: MMs03128894

Type: Ionized
Formula: C₁₇H₂₁O₂-

SMILES:

O=C([O-])\C=C\1/CC(CCC/1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H22O2/c1-12(2)14-6-8-15(9-7-14)16-5-3-4-13(10-16)11-17(18)19/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,18,19)/p-1/b13-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.558 kcal/mol

Physical Properties
Molecular Weight: 257.353 g/mol	logS: -5.454	SlogP: 3.1439	Reactive groups: 0

Topological Properties
Globularity: 0.0775272	Sterimol/B1: 3.21108	Sterimol/B2: 3.31216	Sterimol/B3: 4.00258
Sterimol/B4: 5.19204	Sterimol/L: 16.1043

Surface and Volume Properties
Accessible surface: 520.399	Positive charged surface: 333.875	Negative charged surface: 186.524	Volume: 278.625
Hydrophobic surface: 379.254	Hydrophilic surface: 141.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03128893
PUBCHEM-ZINC04528985