MMsINC Database Search


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MMsINC code: MMs00570324

Type: Ionized
Formula: C₁₂H₁₄NO₅-

SMILES:

O(CCNC(=O)COCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H15NO5/c14-11(8-17-9-12(15)16)13-6-7-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5058 kcal/mol

Physical Properties
Molecular Weight: 252.246 g/mol	logS: -2.00676	SlogP: -1.0519	Reactive groups: 0

Topological Properties
Globularity: 0.0774166	Sterimol/B1: 2.45458	Sterimol/B2: 3.53475	Sterimol/B3: 4.07552
Sterimol/B4: 5.68871	Sterimol/L: 16.9942

Surface and Volume Properties
Accessible surface: 512.736	Positive charged surface: 309.64	Negative charged surface: 203.097	Volume: 233.625
Hydrophobic surface: 345.282	Hydrophilic surface: 167.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00570323
CHEMBLOCK-ZINC04694635