MMsINC Database Search


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

PUBCHEM-ZINC06036709

MMsINC code: MMs03506594

Type: Ionized
Formula: C₁₅H₁₉O₇-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1OCC(C)c1ccccc1

InChI:

InChI=1/C15H20O7/c1-8(9-5-3-2-4-6-9)7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h2-6,8,10-13,15-18H,7H2,1H3,(H,19,20)/p-1/t8-,10+,11+,12-,13+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7304 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 311.31 g/mol	logS: -1.5852	SlogP: -1.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0706238	Sterimol/B1: 2.08229	Sterimol/B2: 3.66996	Sterimol/B3: 3.95445
Sterimol/B4: 7.8654	Sterimol/L: 15.2023

Surface and Volume Properties
Accessible surface: 540.711	Positive charged surface: 323.603	Negative charged surface: 217.108	Volume: 280.125
Hydrophobic surface: 326.496	Hydrophilic surface: 214.215

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 6

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:

Parent related molecule:

MMs03506593
PUBCHEM-ZINC06036709