MMsINC Database Search


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

MMsINC code: MMs02428875

Type: Neutral
Formula: C₁₈H₁₄O₇

SMILES:

O1c2cc(ccc2OC1)C(CC(=O)c1cc2OCOc2cc1)C(O)=O

InChI:

InChI=1/C18H14O7/c19-13(11-2-4-15-17(6-11)25-9-23-15)7-12(18(20)21)10-1-3-14-16(5-10)24-8-22-14/h1-6,12H,7-9H2,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8615 kcal/mol

Physical Properties
Molecular Weight: 342.303 g/mol	logS: -3.18168	SlogP: 2.5852	Reactive groups: 0

Topological Properties
Globularity: 0.055833	Sterimol/B1: 2.77114	Sterimol/B2: 4.44817	Sterimol/B3: 4.75451
Sterimol/B4: 5.17776	Sterimol/L: 18.4581

Surface and Volume Properties
Accessible surface: 558.127	Positive charged surface: 362.125	Negative charged surface: 196.002	Volume: 293.875
Hydrophobic surface: 349.494	Hydrophilic surface: 208.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02428876
NCID-ZINC05022287