MMsINC Database Search


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MMsINC code: MMs01428563

Type: Neutral
Formula: C₂₂H₂₃NO₇

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C22H23NO7/c1-27-17-12-14(13-18(28-2)20(17)29-3)8-9-19(24)30-11-10-23-21(25)15-6-4-5-7-16(15)22(23)26/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.858 kcal/mol

Physical Properties
Molecular Weight: 413.426 g/mol	logS: -4.20533	SlogP: 2.48437	Reactive groups: 1

Topological Properties
Globularity: 0.06751	Sterimol/B1: 2.58873	Sterimol/B2: 2.6311	Sterimol/B3: 5.34006
Sterimol/B4: 8.73704	Sterimol/L: 18.2211

Surface and Volume Properties
Accessible surface: 724.626	Positive charged surface: 530.975	Negative charged surface: 193.651	Volume: 383.875
Hydrophobic surface: 598.606	Hydrophilic surface: 126.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.