MMsINC Database Search


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MMsINC code: MMs00317343

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O1CC[NH+](CC1)CC(O)COc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C20H25NO4/c22-18(14-21-10-12-23-13-11-21)16-25-20-8-6-19(7-9-20)24-15-17-4-2-1-3-5-17/h1-9,18,22H,10-16H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.6 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -3.21598	SlogP: 1.1868	Reactive groups: 0

Topological Properties
Globularity: 0.0296906	Sterimol/B1: 3.25448	Sterimol/B2: 3.72935	Sterimol/B3: 3.80006
Sterimol/B4: 4.11916	Sterimol/L: 22.1522

Surface and Volume Properties
Accessible surface: 661.667	Positive charged surface: 478.526	Negative charged surface: 183.14	Volume: 350.375
Hydrophobic surface: 586.662	Hydrophilic surface: 75.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00317342
ASINEX-ZINC04197162