MMsINC Database Search


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MMsINC code: MMs00424045

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC)c1ccccc1CN1c2c(cccc2C)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C21H23NO4/c1-4-26-18-11-6-5-9-16(18)13-22-19-14(2)8-7-10-17(19)21(25,20(22)24)12-15(3)23/h5-11,25H,4,12-13H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.493 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -3.92743	SlogP: 3.68512	Reactive groups: 1

Topological Properties
Globularity: 0.250362	Sterimol/B1: 2.37563	Sterimol/B2: 3.56312	Sterimol/B3: 6.16179
Sterimol/B4: 8.18738	Sterimol/L: 13.7199

Surface and Volume Properties
Accessible surface: 553.966	Positive charged surface: 351.278	Negative charged surface: 202.688	Volume: 339.25
Hydrophobic surface: 462.739	Hydrophilic surface: 91.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.