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MMsINC code: MMs03201352

Type: Ionized
Formula: C₅H₈NO₇P-2

SMILES:

P(O)(O)(=O)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C5H10NO7P/c7-4(8)2-1-3(5(9)10)6-14(11,12)13/h3H,1-2H2,(H,7,8)(H,9,10)(H3,6,11,12,13)/p-2/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-89.6174 kcal/mol

Physical Properties
Molecular Weight: 225.093 g/mol	logS: 0.78542	SlogP: -4.7529	Reactive groups: 0

Topological Properties
Globularity: 0.124591	Sterimol/B1: 2.79325	Sterimol/B2: 3.05413	Sterimol/B3: 3.96398
Sterimol/B4: 4.82715	Sterimol/L: 11.2229

Surface and Volume Properties
Accessible surface: 368.596	Positive charged surface: 157.956	Negative charged surface: 210.64	Volume: 162.625
Hydrophobic surface: 66.5424	Hydrophilic surface: 302.0536

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03201351
PUBCHEM-ZINC05112926