MMsINC Database Search


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MMsINC code: MMs01791461

Type: Neutral
Formula: C₂₄H₂₅NO₅

SMILES:

O1c2c(ccc3OCN(Cc23)c2ccc(cc2)C(OCCC)=O)C(=CC1=O)CCC

InChI:

InChI=1/C24H25NO5/c1-3-5-17-13-22(26)30-23-19(17)10-11-21-20(23)14-25(15-29-21)18-8-6-16(7-9-18)24(27)28-12-4-2/h6-11,13H,3-5,12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.878 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -6.64258	SlogP: 4.9788	Reactive groups: 0

Topological Properties
Globularity: 0.0172796	Sterimol/B1: 2.52279	Sterimol/B2: 3.96539	Sterimol/B3: 4.61496
Sterimol/B4: 5.90653	Sterimol/L: 22.2232

Surface and Volume Properties
Accessible surface: 704.346	Positive charged surface: 456.559	Negative charged surface: 247.787	Volume: 392
Hydrophobic surface: 529.198	Hydrophilic surface: 175.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.