MMsINC Database Search


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MMsINC code: MMs02482670

Type: Neutral
Formula: C₉H₁₀N₂O₇

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)/t4-,5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1842 kcal/mol

Physical Properties
Molecular Weight: 258.186 g/mol	logS: -0.07003	SlogP: -2.4168	Reactive groups: 0

Topological Properties
Globularity: 0.0798649	Sterimol/B1: 2.52046	Sterimol/B2: 3.18227	Sterimol/B3: 3.48028
Sterimol/B4: 6.3309	Sterimol/L: 13.1093

Surface and Volume Properties
Accessible surface: 410.819	Positive charged surface: 241.503	Negative charged surface: 169.317	Volume: 197.875
Hydrophobic surface: 125.806	Hydrophilic surface: 285.013

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02482671
NCID-ZINC05647894