MMsINC Database Search


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MMsINC code: MMs01271022

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

O=C1N(C(C(OCC(=O)c2c3c([nH]c2)c(ccc3)CC)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C23H20N2O5/c1-3-14-7-6-10-15-18(11-24-20(14)15)19(26)12-30-23(29)13(2)25-21(27)16-8-4-5-9-17(16)22(25)28/h4-11,13,24H,3,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2137 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -5.73495	SlogP: 3.14087	Reactive groups: 0

Topological Properties
Globularity: 0.0290627	Sterimol/B1: 2.32561	Sterimol/B2: 3.09765	Sterimol/B3: 4.58345
Sterimol/B4: 6.66498	Sterimol/L: 20.7168

Surface and Volume Properties
Accessible surface: 678.929	Positive charged surface: 378.05	Negative charged surface: 295.742	Volume: 373.125
Hydrophobic surface: 474.044	Hydrophilic surface: 204.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.