MMsINC Database Search


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MMsINC code: MMs01578311

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)C

InChI:

InChI=1/C22H23NO5/c1-15-12-23(13-16(2)28-15)20(24)14-27-22(26)19-11-7-6-10-18(19)21(25)17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.507 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.8519	SlogP: 2.7102	Reactive groups: 0

Topological Properties
Globularity: 0.0719071	Sterimol/B1: 3.44356	Sterimol/B2: 5.00418	Sterimol/B3: 5.05992
Sterimol/B4: 7.49552	Sterimol/L: 16.4677

Surface and Volume Properties
Accessible surface: 671.611	Positive charged surface: 416.371	Negative charged surface: 255.239	Volume: 366.375
Hydrophobic surface: 535.912	Hydrophilic surface: 135.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.