MMsINC Database Search


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MMsINC code: MMs01650124

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H21NO4/c1-13-5-10-18-16(11-19(23)26-20(18)14(13)2)12-25-21(24)15-6-8-17(9-7-15)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)=114.473 kcal/mol

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

Topological Properties
Globularity: 0.00589063	Sterimol/B1: 2.51198	Sterimol/B2: 2.51533	Sterimol/B3: 3.49952
Sterimol/B4: 6.20846	Sterimol/L: 19.7825

Surface and Volume Properties
Accessible surface: 630.544	Positive charged surface: 401.156	Negative charged surface: 229.388	Volume: 343.5
Hydrophobic surface: 529.96	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.