MMsINC Database Search


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MMsINC code: MMs03440478

Type: Ionized
Formula: C₁₉H₂₀NO₄+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+](C)C)=C(O)C(=C1)c1ccc(OC)cc1

InChI:

InChI=1/C19H19NO4/c1-20(2)10-15-17(21)9-8-14-18(22)16(11-24-19(14)15)12-4-6-13(23-3)7-5-12/h4-9,11,22H,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4596 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.81085	SlogP: 1.4159	Reactive groups: 1

Topological Properties
Globularity: 0.057255	Sterimol/B1: 2.49873	Sterimol/B2: 3.35647	Sterimol/B3: 4.10678
Sterimol/B4: 6.88888	Sterimol/L: 18.5877

Surface and Volume Properties
Accessible surface: 587.888	Positive charged surface: 419.798	Negative charged surface: 162.896	Volume: 318.125
Hydrophobic surface: 471.792	Hydrophilic surface: 116.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03440477
PUBCHEM-ZINC05909522