MMsINC Database Search


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MMsINC code: MMs01894568

Type: Neutral
Formula: C₁₉H₃₁NO₄

SMILES:

O1CCCC1CNCCCCCCOc1c(OC)cccc1OC

InChI:

InChI=1/C19H31NO4/c1-21-17-10-7-11-18(22-2)19(17)24-13-6-4-3-5-12-20-15-16-9-8-14-23-16/h7,10-11,16,20H,3-6,8-9,12-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8549 kcal/mol

Physical Properties
Molecular Weight: 337.46 g/mol	logS: -2.80506	SlogP: 3.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0241047	Sterimol/B1: 2.3862	Sterimol/B2: 3.30485	Sterimol/B3: 3.63065
Sterimol/B4: 9.44925	Sterimol/L: 21.83

Surface and Volume Properties
Accessible surface: 703.303	Positive charged surface: 594.26	Negative charged surface: 109.043	Volume: 354
Hydrophobic surface: 657.014	Hydrophilic surface: 46.289

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01894569
IBS-ZINC04807330