MMsINC Database Search


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MMsINC code: MMs02898672

Type: Ionized
Formula: C₁₇H₂₁O₃-

SMILES:

O(C(C)C)c1ccc(cc1)C1C\C(\CCC1)=C/C(=O)[O-]

InChI:

InChI=1/C17H22O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19)/p-1/b13-11+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7894 kcal/mol

Physical Properties
Molecular Weight: 273.352 g/mol	logS: -4.65444	SlogP: 2.8077	Reactive groups: 0

Topological Properties
Globularity: 0.056585	Sterimol/B1: 3.02834	Sterimol/B2: 3.3959	Sterimol/B3: 3.60673
Sterimol/B4: 5.68203	Sterimol/L: 17.2476

Surface and Volume Properties
Accessible surface: 548.223	Positive charged surface: 346.187	Negative charged surface: 202.036	Volume: 284.75
Hydrophobic surface: 400.063	Hydrophilic surface: 148.16

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:

MMs02898670
PUBCHEM-ZINC02546352