MMsINC Database Search


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MMsINC code: MMs02813615

Type: Neutral
Formula: C₂₂H₂₀NO₅+

SMILES:

O1c2c(OC1)cc1c(c3[n+](cc4c(c3cc1)c(OC)cc(OC)c4OC)C)c2

InChI:

InChI=1/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.553 kcal/mol

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -5.70504	SlogP: 4.0844	Reactive groups: 0

Topological Properties
Globularity: 0.0421553	Sterimol/B1: 2.57465	Sterimol/B2: 3.49135	Sterimol/B3: 4.90014
Sterimol/B4: 8.51283	Sterimol/L: 17.9765

Surface and Volume Properties
Accessible surface: 606.61	Positive charged surface: 480.204	Negative charged surface: 103.618	Volume: 348
Hydrophobic surface: 505.299	Hydrophilic surface: 101.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.