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MMsINC code: MMs03781566

Type: Neutral
Formula: C₁₀H₁₅N₂O₈P

SMILES:

P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(O)(O)=O

InChI:

InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-60.707 kcal/mol

Physical Properties
Molecular Weight: 322.21 g/mol	logS: -0.08049	SlogP: -2.043	Reactive groups: 0

Topological Properties
Globularity: 0.0769981	Sterimol/B1: 2.22658	Sterimol/B2: 2.67241	Sterimol/B3: 4.59135
Sterimol/B4: 7.92764	Sterimol/L: 14.8768

Surface and Volume Properties
Accessible surface: 522.828	Positive charged surface: 316.438	Negative charged surface: 206.39	Volume: 251.625
Hydrophobic surface: 206.883	Hydrophilic surface: 315.945

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03781567
PUBCHEM-ZINC06523446