MMsINC Database Search


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MMsINC code: MMs02570442

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CC(OCCOCC)=O)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.687 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.91766	SlogP: 3.51424	Reactive groups: 1

Topological Properties
Globularity: 0.012841	Sterimol/B1: 2.32416	Sterimol/B2: 2.46845	Sterimol/B3: 4.11184
Sterimol/B4: 8.72644	Sterimol/L: 21.5479

Surface and Volume Properties
Accessible surface: 709.146	Positive charged surface: 469.204	Negative charged surface: 239.942	Volume: 366.5
Hydrophobic surface: 599.582	Hydrophilic surface: 109.564

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.