MMsINC Database Search


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MMsINC code: MMs03264158

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O(C(=O)C)c1ccc(cc1)\C=C\c1nc(ccc1)\C=C\c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C25H21NO4/c1-18(27)29-24-14-8-20(9-15-24)6-12-22-4-3-5-23(26-22)13-7-21-10-16-25(17-11-21)30-19(2)28/h3-17H,1-2H3/b12-6+,13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.615 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -5.63418	SlogP: 5.273	Reactive groups: 0

Topological Properties
Globularity: 0.00978192	Sterimol/B1: 2.54103	Sterimol/B2: 2.79254	Sterimol/B3: 3.6888
Sterimol/B4: 10.8977	Sterimol/L: 22.3673

Surface and Volume Properties
Accessible surface: 746.178	Positive charged surface: 394.194	Negative charged surface: 351.983	Volume: 394.25
Hydrophobic surface: 640.421	Hydrophilic surface: 105.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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.