MMsINC Database Search


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MMsINC code: MMs03923920

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C(\NC(=O)c1ccccc1)/C(OC)=O

InChI:

InChI=1/C25H23NO5/c1-29-23-16-19(13-14-22(23)31-17-18-9-5-3-6-10-18)15-21(25(28)30-2)26-24(27)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3,(H,26,27)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.072 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.14711	SlogP: 4.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0400827	Sterimol/B1: 2.15234	Sterimol/B2: 2.8822	Sterimol/B3: 5.29872
Sterimol/B4: 8.77564	Sterimol/L: 22.6546

Surface and Volume Properties
Accessible surface: 736.261	Positive charged surface: 471.536	Negative charged surface: 264.725	Volume: 404.25
Hydrophobic surface: 666.595	Hydrophilic surface: 69.666

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.