MMsINC Database Search


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MMsINC code: MMs00424006

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC)c1ccc(cc1)CN1c2c(cc(cc2)C)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C21H23NO4/c1-4-26-17-8-6-16(7-9-17)13-22-19-10-5-14(2)11-18(19)21(25,20(22)24)12-15(3)23/h5-11,25H,4,12-13H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.183 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.24088	SlogP: 3.68512	Reactive groups: 1

Topological Properties
Globularity: 0.0895815	Sterimol/B1: 2.4985	Sterimol/B2: 5.41782	Sterimol/B3: 5.59888
Sterimol/B4: 6.93458	Sterimol/L: 17.1284

Surface and Volume Properties
Accessible surface: 626.998	Positive charged surface: 395.897	Negative charged surface: 231.101	Volume: 348.75
Hydrophobic surface: 515.293	Hydrophilic surface: 111.705

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.