MMsINC Database Search


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MMsINC code: MMs00939468

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

O(C(=O)c1nc(ccc1)C(OC(C)C)=O)c1ccc(cc1)C(OCCCCCC)=O

InChI:

InChI=1/C23H27NO6/c1-4-5-6-7-15-28-21(25)17-11-13-18(14-12-17)30-23(27)20-10-8-9-19(24-20)22(26)29-16(2)3/h8-14,16H,4-7,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.997 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -6.03916	SlogP: 4.6031	Reactive groups: 0

Topological Properties
Globularity: 0.0303361	Sterimol/B1: 2.4486	Sterimol/B2: 4.78653	Sterimol/B3: 5.50417
Sterimol/B4: 7.17682	Sterimol/L: 23.6329

Surface and Volume Properties
Accessible surface: 800.445	Positive charged surface: 522.142	Negative charged surface: 278.303	Volume: 406.875
Hydrophobic surface: 601.472	Hydrophilic surface: 198.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.