MMsINC Database Search


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MMsINC code: MMs00347863

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O1CCCC1C(=O)Nc1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C12H13NO5/c14-9-4-3-7(6-8(9)12(16)17)13-11(15)10-2-1-5-18-10/h3-4,6,10,14H,1-2,5H2,(H,13,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0431 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.88944	SlogP: 1.2079	Reactive groups: 0

Topological Properties
Globularity: 0.0281224	Sterimol/B1: 2.88186	Sterimol/B2: 2.88322	Sterimol/B3: 3.18466
Sterimol/B4: 6.26178	Sterimol/L: 14.3214

Surface and Volume Properties
Accessible surface: 462.361	Positive charged surface: 309.744	Negative charged surface: 152.618	Volume: 219.25
Hydrophobic surface: 274.408	Hydrophilic surface: 187.953

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00347864
ASINEX-ZINC04520006