MMsINC Database Search


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MMsINC code: MMs01419165

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O1CCCC1C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O

InChI:

InChI=1/C17H19NO4/c1-10-15(12-6-3-4-7-13(12)18-10)16(19)11(2)22-17(20)14-8-5-9-21-14/h3-4,6-7,11,14,18H,5,8-9H2,1-2H3/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4037 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.72348	SlogP: 2.76972	Reactive groups: 0

Topological Properties
Globularity: 0.0446147	Sterimol/B1: 2.2539	Sterimol/B2: 3.35646	Sterimol/B3: 3.79473
Sterimol/B4: 7.01101	Sterimol/L: 16.6776

Surface and Volume Properties
Accessible surface: 551.802	Positive charged surface: 341.776	Negative charged surface: 206.255	Volume: 290.375
Hydrophobic surface: 433.854	Hydrophilic surface: 117.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.