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MMsINC code: MMs00917277

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

Oc1ccc2n(CC(O)CO)c(C)c(c2c1CN(C)C)C(OCC)=O

InChI:

InChI=1/C18H26N2O5/c1-5-25-18(24)16-11(2)20(8-12(22)10-21)14-6-7-15(23)13(17(14)16)9-19(3)4/h6-7,12,21-23H,5,8-10H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3619 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -1.69554	SlogP: 1.77962	Reactive groups: 0

Topological Properties
Globularity: 0.0961301	Sterimol/B1: 2.17827	Sterimol/B2: 2.33305	Sterimol/B3: 5.0272
Sterimol/B4: 10.023	Sterimol/L: 15.32

Surface and Volume Properties
Accessible surface: 594.552	Positive charged surface: 430.754	Negative charged surface: 158.66	Volume: 341.625
Hydrophobic surface: 426.347	Hydrophilic surface: 168.205

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00917278
CHEMDIV-ZINC03894263