MMsINC Database Search


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MMsINC code: MMs01755396

Type: Neutral
Formula: C₂₁H₂₂NO₄+

SMILES:

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

InChI:

InChI=1/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.737 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -4.65481	SlogP: 3.65117	Reactive groups: 0

Topological Properties
Globularity: 0.0198726	Sterimol/B1: 2.70519	Sterimol/B2: 3.36114	Sterimol/B3: 4.66828
Sterimol/B4: 6.57059	Sterimol/L: 18.4988

Surface and Volume Properties
Accessible surface: 613.499	Positive charged surface: 494.614	Negative charged surface: 103.392	Volume: 341.375
Hydrophobic surface: 558.828	Hydrophilic surface: 54.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.