MMsINC Database Search


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MMsINC code: MMs00287681

Type: Ionized
Formula: C₁₃H₁₃NO₅-2

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])CCC(=O)[O-]

InChI:

InChI=1/C13H15NO5/c15-11(6-7-12(16)17)14-10(13(18)19)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0277 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -1.8689	SlogP: -2.00613	Reactive groups: 0

Topological Properties
Globularity: 0.0376102	Sterimol/B1: 2.66349	Sterimol/B2: 3.17675	Sterimol/B3: 3.18449
Sterimol/B4: 6.90001	Sterimol/L: 15.3906

Surface and Volume Properties
Accessible surface: 484.944	Positive charged surface: 245.533	Negative charged surface: 239.41	Volume: 242.625
Hydrophobic surface: 281.73	Hydrophilic surface: 203.214

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

MMs00287680
ASINEX-ZINC03175547