MMsINC Database Search


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MMsINC code: MMs01196301

Type: Neutral
Formula: C₂₂H₃₁NO₅

SMILES:

O1C(OCC1CN(C(=O)C1CCCCCC1)Cc1cc2OCOc2cc1)(C)C

InChI:

InChI=1/C22H31NO5/c1-22(2)27-14-18(28-22)13-23(21(24)17-7-5-3-4-6-8-17)12-16-9-10-19-20(11-16)26-15-25-19/h9-11,17-18H,3-8,12-15H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.12 kcal/mol

Physical Properties
Molecular Weight: 389.492 g/mol	logS: -4.89436	SlogP: 4.1322	Reactive groups: 0

Topological Properties
Globularity: 0.141645	Sterimol/B1: 2.17859	Sterimol/B2: 3.08321	Sterimol/B3: 4.8733
Sterimol/B4: 8.81405	Sterimol/L: 15.7756

Surface and Volume Properties
Accessible surface: 624.916	Positive charged surface: 453.982	Negative charged surface: 170.934	Volume: 383.875
Hydrophobic surface: 498.457	Hydrophilic surface: 126.459

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.