MMsINC Database Search


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

MMsINC code: MMs02050991

Type: Neutral
Formula: C₂₁H₁₆O₇

SMILES:

o1c2c(cc(O)cc2)c(C(Oc2cc3c(oc(C)c3C(OC)=O)cc2)=O)c1C

InChI:

InChI=1/C21H16O7/c1-10-18(20(23)25-3)15-9-13(5-7-17(15)26-10)28-21(24)19-11(2)27-16-6-4-12(22)8-14(16)19/h4-9,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9762 kcal/mol

Physical Properties
Molecular Weight: 380.352 g/mol	logS: -7.03616	SlogP: 4.50724	Reactive groups: 0

Topological Properties
Globularity: 0.0270358	Sterimol/B1: 2.30454	Sterimol/B2: 2.3506	Sterimol/B3: 4.6519
Sterimol/B4: 8.47827	Sterimol/L: 17.7474

Surface and Volume Properties
Accessible surface: 640.266	Positive charged surface: 354.945	Negative charged surface: 275.203	Volume: 341.375
Hydrophobic surface: 497.96	Hydrophilic surface: 142.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.