MMsINC Database Search


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MMsINC code: MMs01481220

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(CCOC(=O)c1cc2c(cc1)C(=O)N(CCCOC)C2=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6/c1-15-4-7-17(8-5-15)28-12-13-29-22(26)16-6-9-18-19(14-16)21(25)23(20(18)24)10-3-11-27-2/h4-9,14H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9296 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.97951	SlogP: 2.86332	Reactive groups: 0

Topological Properties
Globularity: 0.024103	Sterimol/B1: 2.54887	Sterimol/B2: 3.54151	Sterimol/B3: 3.75162
Sterimol/B4: 7.41784	Sterimol/L: 23.7097

Surface and Volume Properties
Accessible surface: 730.357	Positive charged surface: 486.06	Negative charged surface: 244.298	Volume: 379.125
Hydrophobic surface: 600.823	Hydrophilic surface: 129.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.