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MMsINC code: MMs03238137

Type: Neutral
Formula: C₂₁H₂₇NO₇

SMILES:

O(C(=O)CCC(=O)\C(=C(/O)\CCC(=O)NCCc1ccccc1)\CC(OC)=O)C

InChI:

InChI=1/C21H27NO7/c1-28-20(26)11-9-18(24)16(14-21(27)29-2)17(23)8-10-19(25)22-13-12-15-6-4-3-5-7-15/h3-7,23H,8-14H2,1-2H3,(H,22,25)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5313 kcal/mol

Physical Properties
Molecular Weight: 405.447 g/mol	logS: -2.33926	SlogP: 2.02297	Reactive groups: 1

Topological Properties
Globularity: 0.0712428	Sterimol/B1: 2.37374	Sterimol/B2: 4.1207	Sterimol/B3: 4.56963
Sterimol/B4: 12.4153	Sterimol/L: 18.7739

Surface and Volume Properties
Accessible surface: 749.666	Positive charged surface: 535.944	Negative charged surface: 213.722	Volume: 389.125
Hydrophobic surface: 573.593	Hydrophilic surface: 176.073

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03238138 PUBCHEM-ZINC05315717	MMs03238139 PUBCHEM-ZINC05315717	MMs03238140 PUBCHEM-ZINC05315717
MMs03238141 PUBCHEM-ZINC05315717