MMsINC Database Search


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MMsINC code: MMs01587475

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(c1ccc(cc1)C(OCC(=O)Nc1ccccc1OCC)=O)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-2-27-21-11-7-6-10-20(21)24-22(25)16-28-23(26)17-12-14-19(15-13-17)29-18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.053 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.92334	SlogP: 4.6731	Reactive groups: 0

Topological Properties
Globularity: 0.0236015	Sterimol/B1: 2.1868	Sterimol/B2: 3.44109	Sterimol/B3: 4.29352
Sterimol/B4: 8.09093	Sterimol/L: 22.3466

Surface and Volume Properties
Accessible surface: 709.321	Positive charged surface: 433.35	Negative charged surface: 275.971	Volume: 375.625
Hydrophobic surface: 601.796	Hydrophilic surface: 107.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.