MMsINC Database Search


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MMsINC code: MMs00583571

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C17H25NO4/c1-5-20-15-8-7-14(9-16(15)21-6-2)17(19)18-10-12(3)22-13(4)11-18/h7-9,12-13H,5-6,10-11H2,1-4H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.945 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -3.1261	SlogP: 2.7334	Reactive groups: 0

Topological Properties
Globularity: 0.0916707	Sterimol/B1: 2.53549	Sterimol/B2: 4.09834	Sterimol/B3: 4.33928
Sterimol/B4: 8.9392	Sterimol/L: 15.9279

Surface and Volume Properties
Accessible surface: 594.146	Positive charged surface: 437.937	Negative charged surface: 156.21	Volume: 311.125
Hydrophobic surface: 451.406	Hydrophilic surface: 142.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.