MMsINC Database Search


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MMsINC code: MMs01114683

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

O(CC)C(=O)/C(=C\c1ccc(cc1)C(=O)[O-])/C#N

InChI:

InChI=1/C13H11NO4/c1-2-18-13(17)11(8-14)7-9-3-5-10(6-4-9)12(15)16/h3-7H,2H2,1H3,(H,15,16)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1767 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -3.21645	SlogP: 0.520184	Reactive groups: 0

Topological Properties
Globularity: 0.0682351	Sterimol/B1: 3.01164	Sterimol/B2: 3.16682	Sterimol/B3: 4.1496
Sterimol/B4: 4.29701	Sterimol/L: 16.0018

Surface and Volume Properties
Accessible surface: 479.705	Positive charged surface: 251.484	Negative charged surface: 228.221	Volume: 225.875
Hydrophobic surface: 265.995	Hydrophilic surface: 213.71

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01114682
CHEMSTAR-ZINC04524317