MMsINC Database Search


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MMsINC code: MMs02179475

Type: Ionized
Formula: C₁₇H₂₃O₄-

SMILES:

OC(C(O)c1ccccc1)C1CCC(C(=O)[O-])(C)C1(C)C

InChI:

InChI=1/C17H24O4/c1-16(2)12(9-10-17(16,3)15(20)21)14(19)13(18)11-7-5-4-6-8-11/h4-8,12-14,18-19H,9-10H2,1-3H3,(H,20,21)/p-1/t12-,13+,14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4581 kcal/mol

Physical Properties
Molecular Weight: 291.367 g/mol	logS: -3.02882	SlogP: 1.3688	Reactive groups: 0

Topological Properties
Globularity: 0.152606	Sterimol/B1: 2.24663	Sterimol/B2: 3.24304	Sterimol/B3: 4.68698
Sterimol/B4: 5.67714	Sterimol/L: 15.2527

Surface and Volume Properties
Accessible surface: 505.924	Positive charged surface: 310.22	Negative charged surface: 195.704	Volume: 294.375
Hydrophobic surface: 349.287	Hydrophilic surface: 156.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02179474
MDPI-ZINC03846032