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MMsINC code: MMs03034343

Type: Ionized
Formula: C₉H₁₃NO₄P-

SMILES:

P(OC(C([NH3+])C)c1ccccc1)(=O)([O-])[O-]

InChI:

InChI=1/C9H14NO4P/c1-7(10)9(14-15(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H2,11,12,13)/p-1/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-53.6889 kcal/mol

Physical Properties
Molecular Weight: 230.18 g/mol	logS: -1.0807	SlogP: -1.7713	Reactive groups: 0

Topological Properties
Globularity: 0.19144	Sterimol/B1: 2.24383	Sterimol/B2: 3.42247	Sterimol/B3: 4.29714
Sterimol/B4: 6.5646	Sterimol/L: 11.3851

Surface and Volume Properties
Accessible surface: 406.406	Positive charged surface: 208.294	Negative charged surface: 198.112	Volume: 198.5
Hydrophobic surface: 237.26	Hydrophilic surface: 169.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs03034342
PUBCHEM-ZINC03652065