MMsINC Database Search


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MMsINC code: MMs00478585

Type: Ionized
Formula: C₁₃H₁₂NO₄-

SMILES:

OC=1c2c(N(C)C(=O)C=1C(C(=O)[O-])C)cccc2

InChI:

InChI=1/C13H13NO4/c1-7(13(17)18)10-11(15)8-5-3-4-6-9(8)14(2)12(10)16/h3-7,15H,1-2H3,(H,17,18)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5754 kcal/mol

Physical Properties
Molecular Weight: 246.242 g/mol	logS: -2.13285	SlogP: 0.3181	Reactive groups: 0

Topological Properties
Globularity: 0.0511726	Sterimol/B1: 2.35649	Sterimol/B2: 4.11152	Sterimol/B3: 4.31117
Sterimol/B4: 5.22511	Sterimol/L: 12.6098

Surface and Volume Properties
Accessible surface: 426.315	Positive charged surface: 257.482	Negative charged surface: 168.833	Volume: 221.75
Hydrophobic surface: 295.044	Hydrophilic surface: 131.271

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

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Parent related molecule:

MMs00478584
AURORAFEINCHEMIE-ZINC06666238