MMsINC Database Search


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MMsINC code: MMs02350005

Type: Ionized
Formula: C₁₈H₂₀NO₃+

SMILES:

O(C)c1cc2CC[NH+](C3CC4(c(c23)c1O)C=CC(=O)C=C4)C

InChI:

InChI=1/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7715 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -2.73083	SlogP: 0.94477	Reactive groups: 1

Topological Properties
Globularity: 0.140301	Sterimol/B1: 2.21635	Sterimol/B2: 3.49873	Sterimol/B3: 4.04907
Sterimol/B4: 10.5185	Sterimol/L: 12.5213

Surface and Volume Properties
Accessible surface: 516.541	Positive charged surface: 394.841	Negative charged surface: 121.7	Volume: 290.375
Hydrophobic surface: 386.916	Hydrophilic surface: 129.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02350004
NCID-ZINC01726302