MMsINC Database Search


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MMsINC code: MMs02858185

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(Cc1ccccc1)c1ccccc1N(O)C(=O)C(OC(=O)C)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-17(25)29-22(19-12-6-3-7-13-19)23(26)24(27)20-14-8-9-15-21(20)28-16-18-10-4-2-5-11-18/h2-15,22,27H,16H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.707 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.39207	SlogP: 4.6541	Reactive groups: 0

Topological Properties
Globularity: 0.188067	Sterimol/B1: 2.28336	Sterimol/B2: 2.49714	Sterimol/B3: 7.25008
Sterimol/B4: 10.7845	Sterimol/L: 14.9025

Surface and Volume Properties
Accessible surface: 692.674	Positive charged surface: 391.64	Negative charged surface: 301.034	Volume: 374.375
Hydrophobic surface: 600.595	Hydrophilic surface: 92.079

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.