MMsINC Database Search


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MMsINC code: MMs00760622

Type: Ionized
Formula: C₁₇H₂₃O₄-

SMILES:

O1CCC(CC1C(C)C)(CC(=O)[O-])c1ccccc1OC

InChI:

InChI=1/C17H24O4/c1-12(2)15-10-17(8-9-21-15,11-16(18)19)13-6-4-5-7-14(13)20-3/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)/p-1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.445 kcal/mol

Physical Properties
Molecular Weight: 291.367 g/mol	logS: -2.78339	SlogP: 1.908	Reactive groups: 0

Topological Properties
Globularity: 0.396828	Sterimol/B1: 4.11328	Sterimol/B2: 4.74599	Sterimol/B3: 5.16854
Sterimol/B4: 5.22438	Sterimol/L: 12.1628

Surface and Volume Properties
Accessible surface: 503.556	Positive charged surface: 347.595	Negative charged surface: 155.962	Volume: 298.875
Hydrophobic surface: 389.511	Hydrophilic surface: 114.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00760621
CHEMBRIDGE-ZINC04043750