MMsINC Database Search


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MMsINC code: MMs00188960

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H21NO4/c1-5-25-21(24)19-14(3)22(4)18-11-10-16(12-17(18)19)26-20(23)15-8-6-13(2)7-9-15/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2838 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.1791	SlogP: 4.55024	Reactive groups: 0

Topological Properties
Globularity: 0.0530933	Sterimol/B1: 2.48581	Sterimol/B2: 2.5302	Sterimol/B3: 4.9312
Sterimol/B4: 10.2783	Sterimol/L: 17.5386

Surface and Volume Properties
Accessible surface: 662.7	Positive charged surface: 405.683	Negative charged surface: 250.766	Volume: 345.5
Hydrophobic surface: 568.551	Hydrophilic surface: 94.149

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.