MMsINC Database Search


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MMsINC code: MMs01889458

Type: Neutral
Formula: C₂₀H₃₂NO₄+

SMILES:

O1CC[N+](CC1)(CC(OC(=O)CCCC)COCc1ccccc1)C

InChI:

InChI=1/C20H32NO4/c1-3-4-10-20(22)25-19(15-21(2)11-13-23-14-12-21)17-24-16-18-8-6-5-7-9-18/h5-9,19H,3-4,10-17H2,1-2H3/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.977 kcal/mol

Physical Properties
Molecular Weight: 350.479 g/mol	logS: -3.20781	SlogP: 3.0484	Reactive groups: 1

Topological Properties
Globularity: 0.141634	Sterimol/B1: 2.19065	Sterimol/B2: 3.74912	Sterimol/B3: 4.28003
Sterimol/B4: 11.2008	Sterimol/L: 16.196

Surface and Volume Properties
Accessible surface: 667.031	Positive charged surface: 510.355	Negative charged surface: 156.676	Volume: 364.75
Hydrophobic surface: 581.639	Hydrophilic surface: 85.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.