MMsINC Database Search


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MMsINC code: MMs01491298

Type: Neutral
Formula: C₁₈H₂₅NO₇

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1)C

InChI:

InChI=1/C18H25NO7/c1-11-8-19(9-12(2)26-11)16(20)10-25-18(21)13-6-14(22-3)17(24-5)15(7-13)23-4/h6-7,11-12H,8-10H2,1-5H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.743 kcal/mol

Physical Properties
Molecular Weight: 367.398 g/mol	logS: -2.93023	SlogP: 1.505	Reactive groups: 0

Topological Properties
Globularity: 0.0316142	Sterimol/B1: 3.50551	Sterimol/B2: 3.56844	Sterimol/B3: 4.38666
Sterimol/B4: 6.86005	Sterimol/L: 18.722

Surface and Volume Properties
Accessible surface: 648.789	Positive charged surface: 514.67	Negative charged surface: 134.118	Volume: 344.75
Hydrophobic surface: 507.607	Hydrophilic surface: 141.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.