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MMsINC code: MMs00359205

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C15H19NO5/c17-14(18)4-2-1-3-7-16-15(19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10H,1-4,7-9H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8299 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.26368	SlogP: 1.8326	Reactive groups: 0

Topological Properties
Globularity: 0.0116657	Sterimol/B1: 2.86593	Sterimol/B2: 2.94409	Sterimol/B3: 3.19223
Sterimol/B4: 5.03109	Sterimol/L: 20.2588

Surface and Volume Properties
Accessible surface: 555.886	Positive charged surface: 394.035	Negative charged surface: 161.852	Volume: 274.25
Hydrophobic surface: 395.349	Hydrophilic surface: 160.537

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00359206
ASINEX-ZINC04675667