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MMsINC code: MMs00924084

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

OC(=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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0218 kcal/mol

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

Topological Properties
Globularity: 0.0300333	Sterimol/B1: 2.63834	Sterimol/B2: 3.00586	Sterimol/B3: 3.27391
Sterimol/B4: 6.79776	Sterimol/L: 14.5667

Surface and Volume Properties
Accessible surface: 514.479	Positive charged surface: 327.274	Negative charged surface: 187.205	Volume: 258.75
Hydrophobic surface: 290.217	Hydrophilic surface: 224.262

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

MMs00924085
CHEMDIV-ZINC04042757