MMsINC Database Search


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MMsINC code: MMs03200653

Type: Ionized
Formula: C₂₀H₂₀NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+]2CCCC2)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C20H19NO3/c22-18-9-8-15-19(23)17(14-6-2-1-3-7-14)13-24-20(15)16(18)12-21-10-4-5-11-21/h1-3,6-9,13,23H,4-5,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.551 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -4.31285	SlogP: 1.9415	Reactive groups: 1

Topological Properties
Globularity: 0.0692299	Sterimol/B1: 2.9319	Sterimol/B2: 3.49675	Sterimol/B3: 3.69928
Sterimol/B4: 6.96052	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 573.929	Positive charged surface: 378.158	Negative charged surface: 190.476	Volume: 316.5
Hydrophobic surface: 495.064	Hydrophilic surface: 78.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03200652
PUBCHEM-ZINC05103922