MMsINC Database Search


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

MMsINC code: MMs02885830

Type: Ionized
Formula: C₁₀H₁₁NO₅P-

SMILES:

P(O)(O)(=O)c1cc2c(cc1)C(N)(CC2)C(=O)[O-]

InChI:

InChI=1/C10H12NO5P/c11-10(9(12)13)4-3-6-5-7(17(14,15)16)1-2-8(6)10/h1-2,5H,3-4,11H2,(H,12,13)(H2,14,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.25033 kcal/mol

Physical Properties
Molecular Weight: 256.174 g/mol	logS: -1.05173	SlogP: -2.41903	Reactive groups: 0

Topological Properties
Globularity: 0.107716	Sterimol/B1: 3.12995	Sterimol/B2: 3.56174	Sterimol/B3: 3.78539
Sterimol/B4: 5.5344	Sterimol/L: 11.6528

Surface and Volume Properties
Accessible surface: 420.434	Positive charged surface: 214.924	Negative charged surface: 205.51	Volume: 209.375
Hydrophobic surface: 167.132	Hydrophilic surface: 253.302

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02885829
PUBCHEM-ZINC02379522