MMsINC Database Search


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MMsINC code: MMs00928038

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC(O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H23NO4/c1-21(2,3)14-8-10-16(11-9-14)26-13-15(23)12-22-19(24)17-6-4-5-7-18(17)20(22)25/h4-11,15,23H,12-13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0616 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.59649	SlogP: 3.02	Reactive groups: 0

Topological Properties
Globularity: 0.0415946	Sterimol/B1: 2.56218	Sterimol/B2: 3.70393	Sterimol/B3: 3.92642
Sterimol/B4: 5.46125	Sterimol/L: 20.1574

Surface and Volume Properties
Accessible surface: 633.928	Positive charged surface: 384.736	Negative charged surface: 249.192	Volume: 346.125
Hydrophobic surface: 470.149	Hydrophilic surface: 163.779

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.