MMsINC Database Search


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MMsINC code: MMs00826255

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C(=O)c1ccc(cc1)COC(=O)c1cc(NC(=O)CC)c(cc1)C)c1ccccc1

InChI:

InChI=1/C25H23NO5/c1-3-23(27)26-22-15-20(12-9-17(22)2)24(28)30-16-18-10-13-19(14-11-18)25(29)31-21-7-5-4-6-8-21/h4-15H,3,16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.531 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.22026	SlogP: 5.18612	Reactive groups: 0

Topological Properties
Globularity: 0.0215193	Sterimol/B1: 2.27266	Sterimol/B2: 2.52908	Sterimol/B3: 4.96583
Sterimol/B4: 7.80417	Sterimol/L: 24.2861

Surface and Volume Properties
Accessible surface: 762.476	Positive charged surface: 452.645	Negative charged surface: 309.831	Volume: 403
Hydrophobic surface: 633.227	Hydrophilic surface: 129.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.