MMsINC Database Search


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MMsINC code: MMs02311208

Type: Ionized
Formula: C₁₉H₁₅O₈-

SMILES:

O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(OC)=O)C(=O)[O-]

InChI:

InChI=1/C19H16O8/c1-25-19(24)15(27-18(23)13-10-6-3-7-11-13)14(16(20)21)26-17(22)12-8-4-2-5-9-12/h2-11,14-15H,1H3,(H,20,21)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8145 kcal/mol

Physical Properties
Molecular Weight: 371.321 g/mol	logS: -4.60714	SlogP: 0.3605	Reactive groups: 0

Topological Properties
Globularity: 0.160324	Sterimol/B1: 2.08547	Sterimol/B2: 2.44176	Sterimol/B3: 6.9768
Sterimol/B4: 9.72823	Sterimol/L: 15.6612

Surface and Volume Properties
Accessible surface: 616.304	Positive charged surface: 317.785	Negative charged surface: 298.519	Volume: 327.375
Hydrophobic surface: 461.61	Hydrophilic surface: 154.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02311207
NCID-ZINC01675920