MMsINC Database Search


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MMsINC code: MMs02289187

Type: Tautomer
Formula: C₁₁H₁₁NO₅

SMILES:

Oc1cc(NC(=O)CC(=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/h2-3,5,14H,4H2,1H3,(H,12,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0944 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.41505	SlogP: 1.008	Reactive groups: 1

Topological Properties
Globularity: 0.0183237	Sterimol/B1: 2.15429	Sterimol/B2: 2.96189	Sterimol/B3: 3.29869
Sterimol/B4: 4.41049	Sterimol/L: 14.7602

Surface and Volume Properties
Accessible surface: 443.723	Positive charged surface: 273.847	Negative charged surface: 169.876	Volume: 206.75
Hydrophobic surface: 231.966	Hydrophilic surface: 211.757

Pharmacophoric Properties
Hydrogen bond donors: 4	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