MMsINC Database Search


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MMsINC code: MMs01704409

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

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

InChI:

InChI=1/C22H25NO6/c1-3-28-18-10-9-17(15-19(18)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)=135.157 kcal/mol

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

Topological Properties
Globularity: 0.145066	Sterimol/B1: 3.9421	Sterimol/B2: 4.02515	Sterimol/B3: 6.54931
Sterimol/B4: 7.45057	Sterimol/L: 17.6568

Surface and Volume Properties
Accessible surface: 695.109	Positive charged surface: 497.206	Negative charged surface: 197.903	Volume: 378.75
Hydrophobic surface: 587.309	Hydrophilic surface: 107.8

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.