MMsINC Database Search


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MMsINC code: MMs01845412

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O1c2cc(OC(=O)CCCNC(OC(C)(C)C)=O)ccc2-c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5061 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -6.35243	SlogP: 4.0965	Reactive groups: 0

Topological Properties
Globularity: 0.035232	Sterimol/B1: 2.7346	Sterimol/B2: 3.57509	Sterimol/B3: 4.2543
Sterimol/B4: 6.17684	Sterimol/L: 22.897

Surface and Volume Properties
Accessible surface: 699.787	Positive charged surface: 422.514	Negative charged surface: 267.235	Volume: 374.125
Hydrophobic surface: 501.79	Hydrophilic surface: 197.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.