MMsINC Database Search


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

MMsINC code: MMs02268225

Type: Neutral
Formula: C₁₅H₁₄O₇

SMILES:

O(C)C1=C(CC(=O)C)C(=O)c2c(C1=O)c(O)cc(CO)c2O

InChI:

InChI=1/C15H14O7/c1-6(17)3-8-13(20)11-10(14(21)15(8)22-2)9(18)4-7(5-16)12(11)19/h4,16,18-19H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3639 kcal/mol

Physical Properties
Molecular Weight: 306.27 g/mol	logS: -2.01311	SlogP: 1.1151	Reactive groups: 1

Topological Properties
Globularity: 0.0593391	Sterimol/B1: 2.44037	Sterimol/B2: 2.7292	Sterimol/B3: 4.08465
Sterimol/B4: 7.33181	Sterimol/L: 14.7396

Surface and Volume Properties
Accessible surface: 503.158	Positive charged surface: 345.51	Negative charged surface: 157.647	Volume: 263.25
Hydrophobic surface: 283.108	Hydrophilic surface: 220.05

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.