MMsINC Database Search


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MMsINC code: MMs00512723

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O(C(=O)C)c1cc(N2C(=O)c3c(ccc(c3)C(=O)Nc3ccccc3)C2=O)ccc1

InChI:

InChI=1/C23H16N2O5/c1-14(26)30-18-9-5-8-17(13-18)25-22(28)19-11-10-15(12-20(19)23(25)29)21(27)24-16-6-3-2-4-7-16/h2-13H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.532 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -6.0821	SlogP: 3.6648	Reactive groups: 0

Topological Properties
Globularity: 0.00826818	Sterimol/B1: 2.11722	Sterimol/B2: 2.87711	Sterimol/B3: 2.9811
Sterimol/B4: 7.4812	Sterimol/L: 22.0295

Surface and Volume Properties
Accessible surface: 663.48	Positive charged surface: 348.066	Negative charged surface: 315.414	Volume: 359.5
Hydrophobic surface: 511.146	Hydrophilic surface: 152.334

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.