MMsINC Database Search


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MMsINC code: MMs02317599

Type: Ionized
Formula: C₁₅H₂₁O₂-

SMILES:

O=C([O-])c1ccc(cc1)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C15H22O2/c1-14(2,3)10-15(4,5)12-8-6-11(7-9-12)13(16)17/h6-9H,10H2,1-5H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4271 kcal/mol

Physical Properties
Molecular Weight: 233.331 g/mol	logS: -5.69519	SlogP: 2.7639	Reactive groups: 0

Topological Properties
Globularity: 0.124905	Sterimol/B1: 2.17931	Sterimol/B2: 3.95539	Sterimol/B3: 4.23124
Sterimol/B4: 5.41019	Sterimol/L: 14.159

Surface and Volume Properties
Accessible surface: 460.221	Positive charged surface: 268.197	Negative charged surface: 192.023	Volume: 254.5
Hydrophobic surface: 304.66	Hydrophilic surface: 155.561

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02317598
NCID-ZINC01684122