MMsINC Database Search


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MMsINC code: MMs02517179

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(C)c1cc(OC)cc2c1C13CC(=O)CCC1C(N(CC3)C=O)C2

InChI:

InChI=1/C19H23NO4/c1-23-14-7-12-8-16-15-4-3-13(22)10-19(15,5-6-20(16)11-21)18(12)17(9-14)24-2/h7,9,11,15-16H,3-6,8,10H2,1-2H3/t15-,16+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.939 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -2.28926	SlogP: 2.09757	Reactive groups: 0

Topological Properties
Globularity: 0.323791	Sterimol/B1: 2.76663	Sterimol/B2: 3.70901	Sterimol/B3: 4.99016
Sterimol/B4: 6.84147	Sterimol/L: 12.9538

Surface and Volume Properties
Accessible surface: 520.251	Positive charged surface: 400.913	Negative charged surface: 119.338	Volume: 310.625
Hydrophobic surface: 417.108	Hydrophilic surface: 103.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.