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IBS-ZINC05253074

MMsINC code: MMs01935144

Type: Ionized
Formula: C₂₁H₁₇O₅-

SMILES:

O1c2c(C3C(C(=O)[O-])(C3(C(=O)c3ccc(cc3)C)CC)C1=O)cccc2

InChI:

InChI=1/C21H18O5/c1-3-20(17(22)13-10-8-12(2)9-11-13)16-14-6-4-5-7-15(14)26-19(25)21(16,20)18(23)24/h4-11,16H,3H2,1-2H3,(H,23,24)/p-1/t16-,20+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6594 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.362 g/mol	logS: -5.28402	SlogP: 2.02682	Reactive groups: 0

Topological Properties
Globularity: 0.106797	Sterimol/B1: 1.98933	Sterimol/B2: 2.53412	Sterimol/B3: 5.86143
Sterimol/B4: 6.79703	Sterimol/L: 16.6728

Surface and Volume Properties
Accessible surface: 556.144	Positive charged surface: 282.862	Negative charged surface: 273.282	Volume: 328
Hydrophobic surface: 408.098	Hydrophilic surface: 148.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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

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Parent related molecule:

MMs01935143
IBS-ZINC05253074