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MMsINC code: MMs02860844

Type: Ionized
Formula: C₁₈H₁₅NO₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H17NO5/c20-16(21)11-10-15(18(23)24)19-17(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)(H,23,24)/p-2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6212 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.55366	SlogP: -0.268	Reactive groups: 0

Topological Properties
Globularity: 0.0735837	Sterimol/B1: 3.38008	Sterimol/B2: 4.91	Sterimol/B3: 5.01937
Sterimol/B4: 5.21387	Sterimol/L: 17.0488

Surface and Volume Properties
Accessible surface: 577.717	Positive charged surface: 274.189	Negative charged surface: 298.166	Volume: 301.5
Hydrophobic surface: 365.435	Hydrophilic surface: 212.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs02860843
PUBCHEM-ZINC02035030