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MMsINC code: MMs02865400

Type: Neutral
Formula: C₉H₁₂NO₅P

SMILES:

P(Oc1ccc(cc1)CC(N)C=O)(O)(O)=O

InChI:

InChI=1/C9H12NO5P/c10-8(6-11)5-7-1-3-9(4-2-7)15-16(12,13)14/h1-4,6,8H,5,10H2,(H2,12,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.77962 kcal/mol

Physical Properties
Molecular Weight: 245.171 g/mol	logS: -0.6366	SlogP: -0.84343	Reactive groups: 1

Topological Properties
Globularity: 0.0477227	Sterimol/B1: 2.65396	Sterimol/B2: 2.75783	Sterimol/B3: 3.21623
Sterimol/B4: 4.81583	Sterimol/L: 14.8528

Surface and Volume Properties
Accessible surface: 428.501	Positive charged surface: 240.829	Negative charged surface: 187.672	Volume: 203.625
Hydrophobic surface: 179.891	Hydrophilic surface: 248.61

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02865401
PUBCHEM-ZINC02047475