MMsINC Database Search


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MMsINC code: MMs01338240

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCC(OC(=O)c2c3CC(CCc3nc3c2cccc3)C)C1=O

InChI:

InChI=1/C19H19NO4/c1-11-6-7-15-13(10-11)17(12-4-2-3-5-14(12)20-15)19(22)24-16-8-9-23-18(16)21/h2-5,11,16H,6-10H2,1H3/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5957 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.71796	SlogP: 2.83184	Reactive groups: 0

Topological Properties
Globularity: 0.0838597	Sterimol/B1: 1.969	Sterimol/B2: 3.3003	Sterimol/B3: 4.01408
Sterimol/B4: 10.9864	Sterimol/L: 13.2743

Surface and Volume Properties
Accessible surface: 553.028	Positive charged surface: 352.879	Negative charged surface: 195.252	Volume: 304
Hydrophobic surface: 433.357	Hydrophilic surface: 119.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.