MMsINC Database Search


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

MMsINC code: MMs00831409

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

o1c2c(cc(OC(C(O)=O)C)cc2)c(C(O)=O)c1-c1ccccc1

InChI:

InChI=1/C18H14O6/c1-10(17(19)20)23-12-7-8-14-13(9-12)15(18(21)22)16(24-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.251 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -5.56822	SlogP: 3.6499	Reactive groups: 0

Topological Properties
Globularity: 0.0287055	Sterimol/B1: 2.17262	Sterimol/B2: 3.73221	Sterimol/B3: 4.18269
Sterimol/B4: 6.44682	Sterimol/L: 17.049

Surface and Volume Properties
Accessible surface: 552.112	Positive charged surface: 293.418	Negative charged surface: 254.118	Volume: 290.875
Hydrophobic surface: 346.464	Hydrophilic surface: 205.648

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00831410
CHEMDIV-ZINC00083636