MMsINC Database Search


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MMsINC code: MMs00447005

Type: Neutral
Formula: C₁₇H₂₄NO₄+

SMILES:

O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)CC)c2OC

InChI:

InChI=1/C17H24NO4/c1-5-12(19)9-13-15-11(6-7-18(13,2)3)8-14-16(17(15)20-4)22-10-21-14/h8,13H,5-7,9-10H2,1-4H3/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.563 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -1.7377	SlogP: 2.56217	Reactive groups: 1

Topological Properties
Globularity: 0.403504	Sterimol/B1: 2.23547	Sterimol/B2: 2.53168	Sterimol/B3: 6.82953
Sterimol/B4: 8.67657	Sterimol/L: 12.6578

Surface and Volume Properties
Accessible surface: 506.296	Positive charged surface: 417.708	Negative charged surface: 88.5881	Volume: 294.125
Hydrophobic surface: 395.423	Hydrophilic surface: 110.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.