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CHEMDIV-ZINC04140836

MMsINC code: MMs00928823

Type: Ionized
Formula: C₁₅H₁₄NO₇-

SMILES:

O1CC(O)C(O)C(O)C1n1cc(c2c1cccc2)C(=O)C(=O)[O-]

InChI:

InChI=1/C15H15NO7/c17-10-6-23-14(13(20)12(10)19)16-5-8(11(18)15(21)22)7-3-1-2-4-9(7)16/h1-5,10,12-14,17,19-20H,6H2,(H,21,22)/p-1/t10-,12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.423 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 320.277 g/mol	logS: -1.69458	SlogP: -1.7191	Reactive groups: 0

Topological Properties
Globularity: 0.124792	Sterimol/B1: 3.26194	Sterimol/B2: 3.66744	Sterimol/B3: 3.81503
Sterimol/B4: 8.59688	Sterimol/L: 12.6064

Surface and Volume Properties
Accessible surface: 501.54	Positive charged surface: 269.699	Negative charged surface: 227.157	Volume: 271.875
Hydrophobic surface: 255.648	Hydrophilic surface: 245.892

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00928822
CHEMDIV-ZINC04140836