MMsINC Database Search


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MMsINC code: MMs03214383

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O=C([O-])C[NH+](Cc1ccccc1C=C)CC(=O)[O-]

InChI:

InChI=1/C13H15NO4/c1-2-10-5-3-4-6-11(10)7-14(8-12(15)16)9-13(17)18/h2-6H,1,7-9H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2053 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.84121	SlogP: -2.5193	Reactive groups: 0

Topological Properties
Globularity: 0.126649	Sterimol/B1: 2.51434	Sterimol/B2: 2.61528	Sterimol/B3: 3.62017
Sterimol/B4: 8.48869	Sterimol/L: 11.5121

Surface and Volume Properties
Accessible surface: 444.995	Positive charged surface: 234.223	Negative charged surface: 210.773	Volume: 237.75
Hydrophobic surface: 250.492	Hydrophilic surface: 194.503

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

MMs03214382
PUBCHEM-ZINC05158056