MMsINC Database Search


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MMsINC code: MMs01368968

Type: Ionized
Formula: C₁₃H₁₂NO₄-

SMILES:

O=C1N(CCCC)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C13H13NO4/c1-2-3-6-14-11(15)9-5-4-8(13(17)18)7-10(9)12(14)16/h4-5,7H,2-3,6H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3896 kcal/mol

Physical Properties
Molecular Weight: 246.242 g/mol	logS: -3.20878	SlogP: 0.4462	Reactive groups: 0

Topological Properties
Globularity: 0.0536872	Sterimol/B1: 2.17223	Sterimol/B2: 3.83988	Sterimol/B3: 4.31473
Sterimol/B4: 4.56231	Sterimol/L: 15.7308

Surface and Volume Properties
Accessible surface: 459.257	Positive charged surface: 251.717	Negative charged surface: 207.54	Volume: 224.125
Hydrophobic surface: 268.642	Hydrophilic surface: 190.615

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

search links for this molecule:

Parent related molecule:

MMs01368967
ENAMINE-ZINC03319027