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MMsINC code: MMs02464867

Type: Neutral
Formula: C₈H₁₂NO₅P

SMILES:

P(Oc1ccc(NCCO)cc1)(O)(O)=O

InChI:

InChI=1/C8H12NO5P/c10-6-5-9-7-1-3-8(4-2-7)14-15(11,12)13/h1-4,9-10H,5-6H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.969 kcal/mol

Physical Properties
Molecular Weight: 233.16 g/mol	logS: -0.47158	SlogP: -0.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0372011	Sterimol/B1: 2.47559	Sterimol/B2: 2.56909	Sterimol/B3: 3.21381
Sterimol/B4: 5.02242	Sterimol/L: 14.7466

Surface and Volume Properties
Accessible surface: 427.434	Positive charged surface: 266.271	Negative charged surface: 161.163	Volume: 192.875
Hydrophobic surface: 211.245	Hydrophilic surface: 216.189

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

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: no related molecules available.