MMsINC Database Search


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MMsINC code: MMs00794818

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

OC(=O)c1cc(cc(NC(=O)C2CC2)c1)C(O)=O

InChI:

InChI=1/C12H11NO5/c14-10(6-1-2-6)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-6H,1-2H2,(H,13,14)(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9768 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -1.83463	SlogP: 1.4315	Reactive groups: 0

Topological Properties
Globularity: 0.0346623	Sterimol/B1: 2.888	Sterimol/B2: 3.21749	Sterimol/B3: 5.07389
Sterimol/B4: 5.32368	Sterimol/L: 13.6847

Surface and Volume Properties
Accessible surface: 459.454	Positive charged surface: 262.646	Negative charged surface: 196.809	Volume: 220.5
Hydrophobic surface: 186.21	Hydrophilic surface: 273.244

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00794819
CHEMBRIDGE-ZINC04832026