MMsINC Database Search


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MMsINC code: MMs00317332

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

O1c2c(OCC1C(=O)NCC(O)=O)cccc2

InChI:

InChI=1/C11H11NO5/c13-10(14)5-12-11(15)9-6-16-7-3-1-2-4-8(7)17-9/h1-4,9H,5-6H2,(H,12,15)(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.655 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.80289	SlogP: 0.0272	Reactive groups: 0

Topological Properties
Globularity: 0.021923	Sterimol/B1: 2.80871	Sterimol/B2: 3.08953	Sterimol/B3: 3.42537
Sterimol/B4: 4.405	Sterimol/L: 15.5459

Surface and Volume Properties
Accessible surface: 444.214	Positive charged surface: 271.02	Negative charged surface: 173.194	Volume: 206.625
Hydrophobic surface: 273.963	Hydrophilic surface: 170.251

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00317333
ASINEX-ZINC04197097