MMsINC Database Search


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

MMsINC code: MMs00702517

Type: Ionized
Formula: C₂₁H₁₅O₆-

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCc1cc(oc1C)C(=O)[O-])c2C

InChI:

InChI=1/C21H16O6/c1-11-17(25-10-13-9-18(20(22)23)26-12(13)2)8-7-15-14-5-3-4-6-16(14)21(24)27-19(11)15/h3-9H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0645 kcal/mol

Physical Properties
Molecular Weight: 363.345 g/mol	logS: -6.96512	SlogP: 3.30494	Reactive groups: 0

Topological Properties
Globularity: 0.0268828	Sterimol/B1: 2.12595	Sterimol/B2: 2.56653	Sterimol/B3: 4.40964
Sterimol/B4: 6.33172	Sterimol/L: 19.5979

Surface and Volume Properties
Accessible surface: 587.246	Positive charged surface: 289.266	Negative charged surface: 288.076	Volume: 329
Hydrophobic surface: 420.931	Hydrophilic surface: 166.315

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

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:

MMs00702516
CHEMBRIDGE-ZINC02110350