MMsINC Database Search


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MMsINC code: MMs00326147

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

O(C)c1cc(ccc1O)C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C23H18N2O5/c1-30-17-13-15(10-11-16(17)26)20-19(21(27)14-7-3-2-4-8-14)22(28)23(29)25(20)18-9-5-6-12-24-18/h2-13,19-20,26H,1H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.279 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -4.32635	SlogP: 3.0474	Reactive groups: 0

Topological Properties
Globularity: 0.184273	Sterimol/B1: 2.13604	Sterimol/B2: 2.47739	Sterimol/B3: 6.43099
Sterimol/B4: 9.53911	Sterimol/L: 16.4009

Surface and Volume Properties
Accessible surface: 639.742	Positive charged surface: 378.394	Negative charged surface: 261.348	Volume: 366.375
Hydrophobic surface: 475.864	Hydrophilic surface: 163.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00326149
ASINEX-ZINC04333989