MMsINC Database Search


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MMsINC code: MMs02878197

Type: Neutral
Formula: C₉H₁₁NO₅

SMILES:

Oc1c(O)cc(cc1O)C(=O)NCCO

InChI:

InChI=1/C9H11NO5/c11-2-1-10-9(15)5-3-6(12)8(14)7(13)4-5/h3-4,11-14H,1-2H2,(H,10,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0813 kcal/mol

Physical Properties
Molecular Weight: 213.189 g/mol	logS: -0.24262	SlogP: -0.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0281199	Sterimol/B1: 2.56596	Sterimol/B2: 2.63277	Sterimol/B3: 2.90711
Sterimol/B4: 5.87589	Sterimol/L: 12.9

Surface and Volume Properties
Accessible surface: 415.918	Positive charged surface: 284.249	Negative charged surface: 131.669	Volume: 182.875
Hydrophobic surface: 178.53	Hydrophilic surface: 237.388

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: no related molecules available.