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MMsINC code: MMs03229276

Type: Neutral
Formula: C₉H₁₁N₂O₈P

SMILES:

P1(OC2C(OC(N3C=CC(=O)NC3=O)C2O)CO1)(O)=O

InChI:

InChI=1/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14)/t4-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.66291 kcal/mol

Physical Properties
Molecular Weight: 306.167 g/mol	logS: -0.35579	SlogP: -2.4167	Reactive groups: 0

Topological Properties
Globularity: 0.149933	Sterimol/B1: 2.56063	Sterimol/B2: 3.57908	Sterimol/B3: 4.03012
Sterimol/B4: 6.70615	Sterimol/L: 13.0791

Surface and Volume Properties
Accessible surface: 442.142	Positive charged surface: 239.164	Negative charged surface: 202.978	Volume: 223
Hydrophobic surface: 150.373	Hydrophilic surface: 291.769

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs03229277
PUBCHEM-ZINC05274053