MMsINC Database Search


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MMsINC code: MMs01655239

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(CC)c1ccccc1C(OCC(=O)c1ccc(cc1)CCCNC(=O)C)=O

InChI:

InChI=1/C22H25NO5/c1-3-27-21-9-5-4-8-19(21)22(26)28-15-20(25)18-12-10-17(11-13-18)7-6-14-23-16(2)24/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6492 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -4.66018	SlogP: 3.19367	Reactive groups: 0

Topological Properties
Globularity: 0.0287678	Sterimol/B1: 2.12169	Sterimol/B2: 3.2798	Sterimol/B3: 4.65693
Sterimol/B4: 8.75243	Sterimol/L: 22.4389

Surface and Volume Properties
Accessible surface: 728.181	Positive charged surface: 465.469	Negative charged surface: 262.712	Volume: 379.25
Hydrophobic surface: 579.079	Hydrophilic surface: 149.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.