MMsINC Database Search


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MMsINC code: MMs01704351

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1cc(OCC)c(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H25NO6/c1-3-28-19-15-17(9-10-18(19)26-2)22(25)29-20(16-7-5-4-6-8-16)21(24)23-11-13-27-14-12-23/h4-10,15,20H,3,11-14H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.135 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -4.32054	SlogP: 2.9463	Reactive groups: 0

Topological Properties
Globularity: 0.184153	Sterimol/B1: 2.35335	Sterimol/B2: 3.11812	Sterimol/B3: 7.55531
Sterimol/B4: 8.22985	Sterimol/L: 16.2789

Surface and Volume Properties
Accessible surface: 691.347	Positive charged surface: 498.163	Negative charged surface: 193.184	Volume: 381.125
Hydrophobic surface: 585.833	Hydrophilic surface: 105.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.