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MMsINC code: MMs02381738

Type: Ionized
Formula: C₁₀H₁₂N₂O₇P-

SMILES:

P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(=O)[O-]

InChI:

InChI=1/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/p-1/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.672 kcal/mol

Physical Properties
Molecular Weight: 303.187 g/mol	logS: -0.84857	SlogP: -1.6294	Reactive groups: 0

Topological Properties
Globularity: 0.0825986	Sterimol/B1: 2.54235	Sterimol/B2: 3.68615	Sterimol/B3: 3.70312
Sterimol/B4: 5.37594	Sterimol/L: 14.6677

Surface and Volume Properties
Accessible surface: 462.339	Positive charged surface: 248.512	Negative charged surface: 213.827	Volume: 234.375
Hydrophobic surface: 226.931	Hydrophilic surface: 235.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02381737
NCID-ZINC03875126