MMsINC Database Search


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MMsINC code: MMs02570618

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CC(OCCOCC)=O)c1ccc(cc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C21H25NO5/c1-3-16-7-5-6-8-19(16)22-21(24)17-9-11-18(12-10-17)27-15-20(23)26-14-13-25-4-2/h5-12H,3-4,13-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8969 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.95896	SlogP: 3.45977	Reactive groups: 1

Topological Properties
Globularity: 0.0159945	Sterimol/B1: 2.27513	Sterimol/B2: 2.43571	Sterimol/B3: 4.21094
Sterimol/B4: 8.68106	Sterimol/L: 21.5304

Surface and Volume Properties
Accessible surface: 710.204	Positive charged surface: 472.694	Negative charged surface: 237.51	Volume: 367.875
Hydrophobic surface: 583.607	Hydrophilic surface: 126.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.