MMsINC Database Search


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MMsINC code: MMs01820226

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

O1C(Nc2ccc(cc2)C(OCCCCCC)=O)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C23H27NO6/c1-4-5-6-7-14-29-22(25)15-8-10-16(11-9-15)24-21-17-12-13-18(27-2)20(28-3)19(17)23(26)30-21/h8-13,21,24H,4-7,14H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6347 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -5.91767	SlogP: 4.8175	Reactive groups: 0

Topological Properties
Globularity: 0.0175443	Sterimol/B1: 2.68938	Sterimol/B2: 3.90844	Sterimol/B3: 4.04926
Sterimol/B4: 5.87231	Sterimol/L: 24.6846

Surface and Volume Properties
Accessible surface: 752.134	Positive charged surface: 545.205	Negative charged surface: 206.929	Volume: 400.625
Hydrophobic surface: 603.505	Hydrophilic surface: 148.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.