MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02296335

Type: Neutral
Formula: C₉H₁₀NO₅P

SMILES:

P1(OC(CCO1)C(=O)c1cccnc1)(O)=O

InChI:

InChI=1/C9H10NO5P/c11-9(7-2-1-4-10-6-7)8-3-5-14-16(12,13)15-8/h1-2,4,6,8H,3,5H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.37695 kcal/mol

Physical Properties
Molecular Weight: 243.155 g/mol	logS: -0.71248	SlogP: 0.1	Reactive groups: 0

Topological Properties
Globularity: 0.0663008	Sterimol/B1: 3.18265	Sterimol/B2: 3.43196	Sterimol/B3: 3.84734
Sterimol/B4: 4.35008	Sterimol/L: 13.3512

Surface and Volume Properties
Accessible surface: 411.549	Positive charged surface: 244.632	Negative charged surface: 166.917	Volume: 195.5
Hydrophobic surface: 239.729	Hydrophilic surface: 171.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02296336
NCID-ZINC01658408