MMsINC Database Search


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MMsINC code: MMs02179453

Type: Ionized
Formula: C₁₇H₂₁O₂-

SMILES:

O=C([O-])C1(CCC(\C=C/c2ccccc2)C1(C)C)C

InChI:

InChI=1/C17H22O2/c1-16(2)14(11-12-17(16,3)15(18)19)10-9-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,18,19)/p-1/b10-9-/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9335 kcal/mol

Physical Properties
Molecular Weight: 257.353 g/mol	logS: -4.87367	SlogP: 2.8922	Reactive groups: 0

Topological Properties
Globularity: 0.255452	Sterimol/B1: 2.33172	Sterimol/B2: 3.81466	Sterimol/B3: 4.93537
Sterimol/B4: 5.86022	Sterimol/L: 12.5326

Surface and Volume Properties
Accessible surface: 473.197	Positive charged surface: 293.282	Negative charged surface: 179.914	Volume: 275.5
Hydrophobic surface: 372.135	Hydrophilic surface: 101.062

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:

MMs02179452
MDPI-ZINC03846019