MMsINC Database Search


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

MMsINC code: MMs03363805

Type: Ionized
Formula: C₁₁H₁₂NO₅-

SMILES:

O(C)c1c(cccc1C(=O)[O-])CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C11H13NO5/c1-17-9-6(5-8(12)11(15)16)3-2-4-7(9)10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8419 kcal/mol

Physical Properties
Molecular Weight: 238.219 g/mol	logS: -1.6234	SlogP: -3.03843	Reactive groups: 0

Topological Properties
Globularity: 0.178339	Sterimol/B1: 2.42035	Sterimol/B2: 2.42287	Sterimol/B3: 4.7456
Sterimol/B4: 7.1266	Sterimol/L: 12.3657

Surface and Volume Properties
Accessible surface: 424.251	Positive charged surface: 236.398	Negative charged surface: 187.852	Volume: 209.75
Hydrophobic surface: 218.524	Hydrophilic surface: 205.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

MMs03363804
PUBCHEM-ZINC05732307