MMsINC Database Search


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MMsINC code: MMs02482667

Type: Ionized
Formula: C₉H₉N₂O₇-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H10N2O7/c12-3-1-2-11(9(17)10-3)7-5(14)4(13)6(18-7)8(15)16/h1-2,4-7,13-14H,(H,15,16)(H,10,12,17)/p-1/t4-,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6167 kcal/mol

Physical Properties
Molecular Weight: 257.178 g/mol	logS: -0.33048	SlogP: -3.7515	Reactive groups: 0

Topological Properties
Globularity: 0.126833	Sterimol/B1: 3.061	Sterimol/B2: 3.24982	Sterimol/B3: 3.44166
Sterimol/B4: 5.71641	Sterimol/L: 11.8659

Surface and Volume Properties
Accessible surface: 394.164	Positive charged surface: 193.254	Negative charged surface: 200.91	Volume: 195.5
Hydrophobic surface: 129.712	Hydrophilic surface: 264.452

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: 0

search links for this molecule:

Parent related molecule:

MMs02482666
NCID-ZINC05647891