MMsINC Database Search


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MMsINC code: MMs02280476

Type: Neutral
Formula: C₁₀H₁₇N₂O₈P

SMILES:

P(O)(O)(=O)CC(OC(N1C=C(C)C(=O)NC1=O)CO)CO

InChI:

InChI=1/C10H17N2O8P/c1-6-2-12(10(16)11-9(6)15)8(4-14)20-7(3-13)5-21(17,18)19/h2,7-8,13-14H,3-5H2,1H3,(H,11,15,16)(H2,17,18,19)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.55323 kcal/mol

Physical Properties
Molecular Weight: 324.226 g/mol	logS: 0.72722	SlogP: -2.7546	Reactive groups: 0

Topological Properties
Globularity: 0.183314	Sterimol/B1: 2.49245	Sterimol/B2: 5.30801	Sterimol/B3: 5.40713
Sterimol/B4: 5.66618	Sterimol/L: 12.3306

Surface and Volume Properties
Accessible surface: 503.744	Positive charged surface: 342.828	Negative charged surface: 160.916	Volume: 260.375
Hydrophobic surface: 213.549	Hydrophilic surface: 290.195

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.