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MMsINC code: MMs03238138

Type: Tautomer
Formula: C₂₁H₂₇NO₇

SMILES:

O(C(=O)CC(C(=O)CCC(=O)NCCc1ccccc1)C(=O)CCC(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/h3-7,16H,8-14H2,1-2H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4506 kcal/mol

Physical Properties
Molecular Weight: 405.447 g/mol	logS: -2.2376	SlogP: 1.39617	Reactive groups: 1

Topological Properties
Globularity: 0.0263091	Sterimol/B1: 2.43831	Sterimol/B2: 3.23755	Sterimol/B3: 3.69897
Sterimol/B4: 9.69356	Sterimol/L: 23.972

Surface and Volume Properties
Accessible surface: 753.759	Positive charged surface: 540.634	Negative charged surface: 213.125	Volume: 388.875
Hydrophobic surface: 604.3	Hydrophilic surface: 149.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs03238137
PUBCHEM-ZINC05315717