MMsINC Database Search


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MMsINC code: MMs03485022

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C/C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C25H23NO5/c1-29-23-16-18(12-14-22(23)31-17-19-8-4-3-5-9-19)13-15-24(27)26-21-11-7-6-10-20(21)25(28)30-2/h3-16H,17H2,1-2H3,(H,26,27)/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.26 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.11108	SlogP: 4.9791	Reactive groups: 0

Topological Properties
Globularity: 0.105909	Sterimol/B1: 2.21753	Sterimol/B2: 3.48443	Sterimol/B3: 5.87507
Sterimol/B4: 9.29569	Sterimol/L: 19.2587

Surface and Volume Properties
Accessible surface: 741.61	Positive charged surface: 494.09	Negative charged surface: 247.52	Volume: 404.375
Hydrophobic surface: 681.006	Hydrophilic surface: 60.604

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.