MMsINC Database Search


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MMsINC code: MMs00671928

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)C(C)C)c1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C21H23NO4/c1-6-25-21(24)18-13(4)22(5)19-15-10-8-7-9-14(15)17(11-16(18)19)26-20(23)12(2)3/h7-12H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.31 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.22606	SlogP: 4.73722	Reactive groups: 0

Topological Properties
Globularity: 0.0572926	Sterimol/B1: 2.39739	Sterimol/B2: 2.44163	Sterimol/B3: 4.6773
Sterimol/B4: 10.6764	Sterimol/L: 14.3082

Surface and Volume Properties
Accessible surface: 630.519	Positive charged surface: 392.331	Negative charged surface: 223.936	Volume: 350.625
Hydrophobic surface: 504.127	Hydrophilic surface: 126.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.