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MMsINC code: MMs00839818

Type: Ionized
Formula: C₁₄H₁₅NO₅-2

SMILES:

O=C([O-])c1cc(NC(=O)CCC(CC)C(=O)[O-])ccc1

InChI:

InChI=1/C14H17NO5/c1-2-9(13(17)18)6-7-12(16)15-11-5-3-4-10(8-11)14(19)20/h3-5,8-9H,2,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1535 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -2.75571	SlogP: -0.4551	Reactive groups: 0

Topological Properties
Globularity: 0.0341613	Sterimol/B1: 2.48814	Sterimol/B2: 3.50924	Sterimol/B3: 4.77201
Sterimol/B4: 6.16746	Sterimol/L: 15.6027

Surface and Volume Properties
Accessible surface: 512.662	Positive charged surface: 264.983	Negative charged surface: 247.679	Volume: 257.5
Hydrophobic surface: 282.564	Hydrophilic surface: 230.098

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

search links for this molecule:

Parent related molecule:

MMs00839817
CHEMDIV-ZINC00207531