MMsINC Database Search


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MMsINC code: MMs01317760

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O1CCC(OC(=O)c2c3c(nc(CCC)c2CC)cccc3)C1=O

InChI:

InChI=1/C19H21NO4/c1-3-7-14-12(4-2)17(13-8-5-6-9-15(13)20-14)19(22)24-16-10-11-23-18(16)21/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8868 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.82	SlogP: 3.22194	Reactive groups: 0

Topological Properties
Globularity: 0.136687	Sterimol/B1: 2.32355	Sterimol/B2: 2.50503	Sterimol/B3: 5.54348
Sterimol/B4: 9.48243	Sterimol/L: 14.8882

Surface and Volume Properties
Accessible surface: 572.204	Positive charged surface: 362.399	Negative charged surface: 204.488	Volume: 317.375
Hydrophobic surface: 441.067	Hydrophilic surface: 131.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.