MMsINC Database Search


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MMsINC code: MMs00519072

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O1C(Cc2ccccc2)(C)C(O)(N(CCc2cc(OC)c(OC)cc2)C1=O)C

InChI:

InChI=1/C22H27NO5/c1-21(15-17-8-6-5-7-9-17)22(2,25)23(20(24)28-21)13-12-16-10-11-18(26-3)19(14-16)27-4/h5-11,14,25H,12-13,15H2,1-4H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.754 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -4.15012	SlogP: 3.40834	Reactive groups: 0

Topological Properties
Globularity: 0.040889	Sterimol/B1: 2.24782	Sterimol/B2: 3.35774	Sterimol/B3: 5.26574
Sterimol/B4: 6.39029	Sterimol/L: 20.372

Surface and Volume Properties
Accessible surface: 657.003	Positive charged surface: 445.054	Negative charged surface: 211.949	Volume: 378.25
Hydrophobic surface: 542.632	Hydrophilic surface: 114.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.