MMsINC Database Search


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MMsINC code: MMs03463917

Type: Neutral
Formula: C₂₅H₂₇NO₅

SMILES:

O(CC(OCc1ccccc1)=O)c1cc(ccc1)C(OC(=O)C1C(C)(C)C1(C)C)C#N

InChI:

InChI=1/C25H27NO5/c1-24(2)22(25(24,3)4)23(28)31-20(14-26)18-11-8-12-19(13-18)29-16-21(27)30-15-17-9-6-5-7-10-17/h5-13,20,22H,15-16H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.601 kcal/mol

Physical Properties
Molecular Weight: 421.493 g/mol	logS: -6.74017	SlogP: 4.96078	Reactive groups: 1

Topological Properties
Globularity: 0.0491897	Sterimol/B1: 2.75243	Sterimol/B2: 3.49416	Sterimol/B3: 6.17089
Sterimol/B4: 7.73244	Sterimol/L: 22.6862

Surface and Volume Properties
Accessible surface: 765.764	Positive charged surface: 448.262	Negative charged surface: 317.503	Volume: 418.375
Hydrophobic surface: 618.351	Hydrophilic surface: 147.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.