MMsINC Database Search


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MMsINC code: MMs02289186

Type: Tautomer
Formula: C₁₁H₁₁NO₅

SMILES:

Oc1cc(N/C(/O)=C/C(=O)C)ccc1C(O)=O

InChI:

InChI=1/C11H11NO5/c1-6(13)4-10(15)12-7-2-3-8(11(16)17)9(14)5-7/h2-5,12,14-15H,1H3,(H,16,17)/b10-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8482 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.36336	SlogP: 1.4907	Reactive groups: 1

Topological Properties
Globularity: 0.0265763	Sterimol/B1: 2.6313	Sterimol/B2: 2.75476	Sterimol/B3: 3.9262
Sterimol/B4: 4.2983	Sterimol/L: 15.4033

Surface and Volume Properties
Accessible surface: 440.337	Positive charged surface: 265.534	Negative charged surface: 174.803	Volume: 206.25
Hydrophobic surface: 228.458	Hydrophilic surface: 211.879

Pharmacophoric Properties
Hydrogen bond donors: 6	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

search links for this molecule:

Parent related molecule:

MMs02289185
NCID-ZINC01649128