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MMsINC code: MMs00924087

Type: Ionized
Formula: C₁₄H₁₅NO₅-2

SMILES:

O=C([O-])c1ccccc1NC(=O)CCC(CC)C(=O)[O-]

InChI:

InChI=1/C14H17NO5/c1-2-9(13(17)18)7-8-12(16)15-11-6-4-3-5-10(11)14(19)20/h3-6,9H,2,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9679 kcal/mol

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

Topological Properties
Globularity: 0.0547522	Sterimol/B1: 2.39968	Sterimol/B2: 4.61207	Sterimol/B3: 4.65666
Sterimol/B4: 4.99493	Sterimol/L: 15.7237

Surface and Volume Properties
Accessible surface: 505.236	Positive charged surface: 258.304	Negative charged surface: 246.933	Volume: 255.75
Hydrophobic surface: 296.209	Hydrophilic surface: 209.027

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:

MMs00924086
CHEMDIV-ZINC04042761