MMsINC Database Search


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MMsINC code: MMs01546945

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(CCC)c1ccc(cc1OC)C(OCC(=O)Nc1ccccc1-c1ccccc1)=O

InChI:

InChI=1/C25H25NO5/c1-3-15-30-22-14-13-19(16-23(22)29-2)25(28)31-17-24(27)26-21-12-8-7-11-20(21)18-9-5-4-6-10-18/h4-14,16H,3,15,17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.788 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.81916	SlogP: 4.9465	Reactive groups: 0

Topological Properties
Globularity: 0.0212976	Sterimol/B1: 3.08419	Sterimol/B2: 3.36749	Sterimol/B3: 3.88191
Sterimol/B4: 9.0585	Sterimol/L: 21.5707

Surface and Volume Properties
Accessible surface: 759.032	Positive charged surface: 491.286	Negative charged surface: 263.715	Volume: 410.625
Hydrophobic surface: 651.117	Hydrophilic surface: 107.915

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.