MMsINC Database Search


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MMsINC code: MMs03258267

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C21H21NO4/c1-13-8-9-18-16(11-19(23)26-20(18)14(13)2)12-25-21(24)15-6-5-7-17(10-15)22(3)4/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.354 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.51846	SlogP: 3.52884	Reactive groups: 0

Topological Properties
Globularity: 0.00607828	Sterimol/B1: 2.51202	Sterimol/B2: 2.51705	Sterimol/B3: 2.95018
Sterimol/B4: 7.06689	Sterimol/L: 19.5076

Surface and Volume Properties
Accessible surface: 626.635	Positive charged surface: 397.568	Negative charged surface: 229.067	Volume: 345
Hydrophobic surface: 526.051	Hydrophilic surface: 100.584

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.