MMsINC Database Search


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MMsINC code: MMs00691652

Type: Neutral
Formula: C₂₆H₂₁NO₄

SMILES:

O(C)c1ccc(OC)cc1C(=O)c1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C26H21NO4/c1-30-22-13-14-24(31-2)23(16-22)25(28)18-7-9-19(10-8-18)26(29)27-21-12-11-17-5-3-4-6-20(17)15-21/h3-16H,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.534 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -7.40632	SlogP: 5.3403	Reactive groups: 0

Topological Properties
Globularity: 0.0614858	Sterimol/B1: 2.19647	Sterimol/B2: 2.93791	Sterimol/B3: 6.05083
Sterimol/B4: 7.30234	Sterimol/L: 21.3948

Surface and Volume Properties
Accessible surface: 704.731	Positive charged surface: 426.844	Negative charged surface: 268.494	Volume: 397.125
Hydrophobic surface: 621.279	Hydrophilic surface: 83.452

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.