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MMsINC code: MMs00835635

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

OC(=O)c1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C12H13NO5/c14-10(2-1-3-11(15)16)13-9-6-4-8(5-7-9)12(17)18/h4-7H,1-3H2,(H,13,14)(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8666 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.51782	SlogP: 1.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0177723	Sterimol/B1: 2.41589	Sterimol/B2: 2.61697	Sterimol/B3: 3.07707
Sterimol/B4: 5.20349	Sterimol/L: 17.5317

Surface and Volume Properties
Accessible surface: 480.209	Positive charged surface: 293.373	Negative charged surface: 186.836	Volume: 224.625
Hydrophobic surface: 244.085	Hydrophilic surface: 236.124

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

MMs00835636
CHEMDIV-ZINC00174725