MMsINC Database Search


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MMsINC code: MMs01587860

Type: Neutral
Formula: C₂₂H₃₃NO₆

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C22H33NO6/c1-4-26-18-13-16(14-19(27-5-2)21(18)28-6-3)22(25)29-15-20(24)23-17-11-9-7-8-10-12-17/h13-14,17H,4-12,15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.081 kcal/mol

Physical Properties
Molecular Weight: 407.507 g/mol	logS: -5.05831	SlogP: 3.8785	Reactive groups: 0

Topological Properties
Globularity: 0.025924	Sterimol/B1: 2.56932	Sterimol/B2: 3.34805	Sterimol/B3: 3.77474
Sterimol/B4: 10.1687	Sterimol/L: 20.1872

Surface and Volume Properties
Accessible surface: 765.445	Positive charged surface: 576.374	Negative charged surface: 189.071	Volume: 407.375
Hydrophobic surface: 603.606	Hydrophilic surface: 161.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.