MMsINC Database Search


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MMsINC code: MMs03794499

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

Oc1cc(C)c(NC(=O)\C=C\C(=O)[O-])cc1

InChI:

InChI=1/C11H11NO4/c1-7-6-8(13)2-3-9(7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4104 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -2.1476	SlogP: -0.05478	Reactive groups: 0

Topological Properties
Globularity: 0.00586394	Sterimol/B1: 2.17415	Sterimol/B2: 2.37175	Sterimol/B3: 2.38842
Sterimol/B4: 6.59033	Sterimol/L: 14.961

Surface and Volume Properties
Accessible surface: 425.345	Positive charged surface: 208.563	Negative charged surface: 216.783	Volume: 203.75
Hydrophobic surface: 225.657	Hydrophilic surface: 199.688

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03794498
PUBCHEM-ZINC06556594