MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

IBS-ZINC02428043

MMsINC code: MMs01860816

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3296 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: 0.113135	Sterimol/B1: 2.49378	Sterimol/B2: 3.8465	Sterimol/B3: 5.15955
Sterimol/B4: 7.46565	Sterimol/L: 16.6968

Surface and Volume Properties
Accessible surface: 552.611	Positive charged surface: 287.782	Negative charged surface: 264.829	Volume: 326
Hydrophobic surface: 405.629	Hydrophilic surface: 146.982

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

search links for this molecule:

Parent related molecule:

MMs01860815
IBS-ZINC02428043