MMsINC Database Search


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MMsINC code: MMs00053630

Type: Neutral
Formula: C₂₂H₂₆NO₅+

SMILES:

O1c2c(OC1)cc1c(c2)C(=O)Cc2c(C[N+](CC1)(C)C)c(OC)c(OC)cc2

InChI:

InChI=1/C22H26NO5/c1-23(2)8-7-15-10-20-21(28-13-27-20)11-16(15)18(24)9-14-5-6-19(25-3)22(26-4)17(14)12-23/h5-6,10-11H,7-9,12-13H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.29 kcal/mol

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -3.49996	SlogP: 3.25674	Reactive groups: 0

Topological Properties
Globularity: 0.110643	Sterimol/B1: 2.18632	Sterimol/B2: 3.87407	Sterimol/B3: 5.84113
Sterimol/B4: 6.29777	Sterimol/L: 17.9813

Surface and Volume Properties
Accessible surface: 598.599	Positive charged surface: 471.505	Negative charged surface: 127.093	Volume: 365.125
Hydrophobic surface: 479.893	Hydrophilic surface: 118.706

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.