MMsINC Database Search


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MMsINC code: MMs03153516

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1C(=O)C(=Cc2c3c(n(c2)CC)cccc3)C(OC12CCCC2)=O

InChI:

InChI=1/C19H19NO4/c1-2-20-12-13(14-7-3-4-8-16(14)20)11-15-17(21)23-19(24-18(15)22)9-5-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3554 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.36203	SlogP: 3.6813	Reactive groups: 0

Topological Properties
Globularity: 0.0490798	Sterimol/B1: 2.54279	Sterimol/B2: 2.76952	Sterimol/B3: 4.11053
Sterimol/B4: 8.23481	Sterimol/L: 16.2064

Surface and Volume Properties
Accessible surface: 559.755	Positive charged surface: 330.265	Negative charged surface: 223.999	Volume: 306.875
Hydrophobic surface: 446.896	Hydrophilic surface: 112.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.