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MMsINC code: MMs03248539

Type: Neutral
Formula: C₂₀H₂₀NO₅+

SMILES:

O(C)c1cc2cc([n+](cc2cc1OC)CC(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C20H19NO5/c1-24-16-6-4-13(5-7-16)17-8-14-9-18(25-2)19(26-3)10-15(14)11-21(17)12-20(22)23/h4-11H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.104 kcal/mol

Physical Properties
Molecular Weight: 354.382 g/mol	logS: -4.4164	SlogP: 3.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0346397	Sterimol/B1: 2.59664	Sterimol/B2: 3.73826	Sterimol/B3: 3.98991
Sterimol/B4: 8.07477	Sterimol/L: 17.8648

Surface and Volume Properties
Accessible surface: 603.868	Positive charged surface: 437.239	Negative charged surface: 155.055	Volume: 332.875
Hydrophobic surface: 474.664	Hydrophilic surface: 129.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs03248540
PUBCHEM-ZINC05360781