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MMsINC code: MMs00913557

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)CC(CC(O)=O)C)CC

InChI:

InChI=1/C15H19NO5/c1-3-21-15(20)11-6-4-5-7-12(11)16-13(17)8-10(2)9-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6421 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.77258	SlogP: 2.3027	Reactive groups: 0

Topological Properties
Globularity: 0.0285451	Sterimol/B1: 2.53435	Sterimol/B2: 2.76144	Sterimol/B3: 3.39627
Sterimol/B4: 8.436	Sterimol/L: 17.0024

Surface and Volume Properties
Accessible surface: 550.997	Positive charged surface: 362.468	Negative charged surface: 188.53	Volume: 277.75
Hydrophobic surface: 364.064	Hydrophilic surface: 186.933

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00913558
CHEMDIV-ZINC03646784