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MMsINC code: MMs00839819

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

OC(=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)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8035 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.23481	SlogP: 2.2143	Reactive groups: 0

Topological Properties
Globularity: 0.0209282	Sterimol/B1: 3.00725	Sterimol/B2: 3.01531	Sterimol/B3: 3.49857
Sterimol/B4: 5.62198	Sterimol/L: 15.5905

Surface and Volume Properties
Accessible surface: 519.825	Positive charged surface: 329.431	Negative charged surface: 190.393	Volume: 258
Hydrophobic surface: 276.986	Hydrophilic surface: 242.839

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00839820
CHEMDIV-ZINC00207533