MMsINC Database Search


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MMsINC code: MMs00695840

Type: Ionized
Formula: C₁₄H₁₄NO₅-

SMILES:

O(C(=O)c1cc(NC(=O)\C=C/C(=O)[O-])ccc1)CCC

InChI:

InChI=1/C14H15NO5/c1-2-8-20-14(19)10-4-3-5-11(9-10)15-12(16)6-7-13(17)18/h3-7,9H,2,8H2,1H3,(H,15,16)(H,17,18)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3857 kcal/mol

Physical Properties
Molecular Weight: 276.268 g/mol	logS: -3.25979	SlogP: 0.498	Reactive groups: 0

Topological Properties
Globularity: 0.00716116	Sterimol/B1: 2.38005	Sterimol/B2: 2.38099	Sterimol/B3: 3.77748
Sterimol/B4: 5.42744	Sterimol/L: 18.0772

Surface and Volume Properties
Accessible surface: 514.939	Positive charged surface: 286.502	Negative charged surface: 228.437	Volume: 257.875
Hydrophobic surface: 320.974	Hydrophilic surface: 193.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00695839
CHEMBRIDGE-ZINC01769884