MMsINC Database Search


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MMsINC code: MMs00865168

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6763 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.53951	SlogP: 4.88132	Reactive groups: 0

Topological Properties
Globularity: 0.0672103	Sterimol/B1: 3.00618	Sterimol/B2: 4.38137	Sterimol/B3: 4.38272
Sterimol/B4: 9.362	Sterimol/L: 15.4559

Surface and Volume Properties
Accessible surface: 650.159	Positive charged surface: 409.703	Negative charged surface: 226.079	Volume: 348
Hydrophobic surface: 537.472	Hydrophilic surface: 112.687

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.