MMsINC Database Search


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MMsINC code: MMs01599200

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1cc(OCC)c(OC)cc1)C

InChI:

InChI=1/C18H25NO6/c1-5-23-16-8-14(6-7-15(16)22-4)18(21)24-11-17(20)19-9-12(2)25-13(3)10-19/h6-8,12-13H,5,9-11H2,1-4H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.876 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -3.20706	SlogP: 1.8865	Reactive groups: 0

Topological Properties
Globularity: 0.0282057	Sterimol/B1: 2.56544	Sterimol/B2: 3.35629	Sterimol/B3: 3.76493
Sterimol/B4: 8.21358	Sterimol/L: 18.65

Surface and Volume Properties
Accessible surface: 645.093	Positive charged surface: 472.325	Negative charged surface: 172.768	Volume: 338.25
Hydrophobic surface: 484.437	Hydrophilic surface: 160.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.