MMsINC Database Search


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MMsINC code: MMs01658085

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)c1ccc(cc1)CN1CCCC1=O

InChI:

InChI=1/C22H23NO6/c1-27-17-9-10-18(20(12-17)28-2)19(24)14-29-22(26)16-7-5-15(6-8-16)13-23-11-3-4-21(23)25/h5-10,12H,3-4,11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.739 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.23929	SlogP: 3.1323	Reactive groups: 0

Topological Properties
Globularity: 0.0352222	Sterimol/B1: 3.00442	Sterimol/B2: 3.30889	Sterimol/B3: 4.47986
Sterimol/B4: 7.63019	Sterimol/L: 21.648

Surface and Volume Properties
Accessible surface: 697.104	Positive charged surface: 494.611	Negative charged surface: 202.493	Volume: 375.5
Hydrophobic surface: 569.102	Hydrophilic surface: 128.002

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.