MMsINC Database Search


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

MMsINC code: MMs02192826

Type: Neutral
Formula: C₁₅H₁₄O₇

SMILES:

o1c(C)c(cc1C(OC)=O)CC(=O)c1c(O)cc(O)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5948 kcal/mol

Physical Properties
Molecular Weight: 306.27 g/mol	logS: -2.88	SlogP: 1.91679	Reactive groups: 0

Topological Properties
Globularity: 0.0805852	Sterimol/B1: 2.43678	Sterimol/B2: 2.43884	Sterimol/B3: 4.99697
Sterimol/B4: 6.35765	Sterimol/L: 17.6449

Surface and Volume Properties
Accessible surface: 535.771	Positive charged surface: 350.967	Negative charged surface: 184.804	Volume: 267
Hydrophobic surface: 330.986	Hydrophilic surface: 204.785

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.