MMsINC Database Search


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MMsINC code: MMs00507265

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1C(ON(CC1COc1ccccc1)C(=O)c1ccccc1)c1ccccc1O

InChI:

InChI=1/C23H21NO5/c25-21-14-8-7-13-20(21)23-28-19(16-27-18-11-5-2-6-12-18)15-24(29-23)22(26)17-9-3-1-4-10-17/h1-14,19,23,25H,15-16H2/t19-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.146 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.10246	SlogP: 4.0381	Reactive groups: 1

Topological Properties
Globularity: 0.0435762	Sterimol/B1: 3.29275	Sterimol/B2: 3.69654	Sterimol/B3: 4.2117
Sterimol/B4: 8.69098	Sterimol/L: 18.6431

Surface and Volume Properties
Accessible surface: 662.785	Positive charged surface: 368.516	Negative charged surface: 294.269	Volume: 369.875
Hydrophobic surface: 596.637	Hydrophilic surface: 66.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.