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MMsINC code: MMs01279361

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)C2CCCC2)cc1OC

InChI:

InChI=1/C15H19NO5/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)9-5-3-4-6-9/h7-9H,3-6H2,1-2H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1719 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.99643	SlogP: 2.5307	Reactive groups: 0

Topological Properties
Globularity: 0.0505749	Sterimol/B1: 3.28459	Sterimol/B2: 3.62127	Sterimol/B3: 5.8761
Sterimol/B4: 6.13999	Sterimol/L: 15.6734

Surface and Volume Properties
Accessible surface: 538.098	Positive charged surface: 419.174	Negative charged surface: 118.924	Volume: 276.875
Hydrophobic surface: 411.709	Hydrophilic surface: 126.389

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

MMs01279362
ENAMINE-ZINC02656582