MMsINC Database Search


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MMsINC code: MMs02125587

Type: Neutral
Formula: C₉H₁₁NO₅

SMILES:

Oc1cc(O)c(O)cc1CC(N)C(O)=O

InChI:

InChI=1/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7468 kcal/mol

Physical Properties
Molecular Weight: 213.189 g/mol	logS: -0.02126	SlogP: -0.24223	Reactive groups: 0

Topological Properties
Globularity: 0.0750294	Sterimol/B1: 2.50154	Sterimol/B2: 2.84302	Sterimol/B3: 3.58877
Sterimol/B4: 5.30351	Sterimol/L: 12.3581

Surface and Volume Properties
Accessible surface: 393.714	Positive charged surface: 248.189	Negative charged surface: 145.525	Volume: 182.25
Hydrophobic surface: 125.61	Hydrophilic surface: 268.104

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: no related molecules available.