MMsINC Database Search


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MMsINC code: MMs01867624

Type: Ionized
Formula: C₁₇H₂₅O₃-

SMILES:

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

InChI:

InChI=1/C17H26O3/c1-12(2)5-6-15(11-17(18)19)14-7-9-16(10-8-14)20-13(3)4/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.968 kcal/mol

Physical Properties
Molecular Weight: 277.384 g/mol	logS: -4.83902	SlogP: 3.1336	Reactive groups: 0

Topological Properties
Globularity: 0.0680947	Sterimol/B1: 2.59011	Sterimol/B2: 2.73621	Sterimol/B3: 4.55345
Sterimol/B4: 7.59064	Sterimol/L: 16.5353

Surface and Volume Properties
Accessible surface: 574.535	Positive charged surface: 373.413	Negative charged surface: 201.122	Volume: 300.125
Hydrophobic surface: 409.35	Hydrophilic surface: 165.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01867623
IBS-ZINC02448287