MMsINC Database Search


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MMsINC code: MMs02258122

Type: Neutral
Formula: C₁₀H₁₁NO₅

SMILES:

O1c2cc(ccc2OC1)C(O)C(N)C(O)=O

InChI:

InChI=1/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9,12H,4,11H2,(H,13,14)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9244 kcal/mol

Physical Properties
Molecular Weight: 225.2 g/mol	logS: -0.7982	SlogP: -0.0439	Reactive groups: 0

Topological Properties
Globularity: 0.0682015	Sterimol/B1: 2.63042	Sterimol/B2: 2.97952	Sterimol/B3: 3.134
Sterimol/B4: 5.12147	Sterimol/L: 13.5666

Surface and Volume Properties
Accessible surface: 397.375	Positive charged surface: 249.872	Negative charged surface: 147.502	Volume: 191.875
Hydrophobic surface: 174.465	Hydrophilic surface: 222.91

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02258123
NCID-ZINC01606061