MMsINC Database Search


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MMsINC code: MMs02214253

Type: Neutral
Formula: C₂₀H₂₀NO₄+

SMILES:

O(C)c1c2c(ccc1OC)cc-1[n+](CCc3cc(O)c(OC)cc-13)c2

InChI:

InChI=1/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.817 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.24248	SlogP: 3.34817	Reactive groups: 0

Topological Properties
Globularity: 0.0211034	Sterimol/B1: 2.81395	Sterimol/B2: 3.13204	Sterimol/B3: 3.84892
Sterimol/B4: 6.86858	Sterimol/L: 16.8824

Surface and Volume Properties
Accessible surface: 584.848	Positive charged surface: 451.086	Negative charged surface: 118.269	Volume: 322.25
Hydrophobic surface: 490.097	Hydrophilic surface: 94.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.