MMsINC Database Search


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MMsINC code: MMs01434221

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)N1CCCCC1)=O

InChI:

InChI=1/C22H23NO5/c1-16(24)28-20-11-9-18(10-12-20)17-5-7-19(8-6-17)22(26)27-15-21(25)23-13-3-2-4-14-23/h5-12H,2-4,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.887 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.36724	SlogP: 3.4482	Reactive groups: 0

Topological Properties
Globularity: 0.0112391	Sterimol/B1: 2.78467	Sterimol/B2: 3.10252	Sterimol/B3: 3.44034
Sterimol/B4: 5.6672	Sterimol/L: 23.1737

Surface and Volume Properties
Accessible surface: 680.02	Positive charged surface: 416.246	Negative charged surface: 253.197	Volume: 368.125
Hydrophobic surface: 564.578	Hydrophilic surface: 115.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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.