MMsINC Database Search


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MMsINC code: MMs02332444

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C12H13NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1979 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.09704	SlogP: 0.21727	Reactive groups: 1

Topological Properties
Globularity: 0.152979	Sterimol/B1: 3.14978	Sterimol/B2: 3.69686	Sterimol/B3: 4.02245
Sterimol/B4: 7.15679	Sterimol/L: 11.8434

Surface and Volume Properties
Accessible surface: 447.423	Positive charged surface: 232.579	Negative charged surface: 214.844	Volume: 222.625
Hydrophobic surface: 281.874	Hydrophilic surface: 165.549

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

MMs02332443
NCID-ZINC01703394