MMsINC Database Search


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MMsINC code: MMs02217474

Type: Neutral
Formula: C₂₂H₂₄NO₄+

SMILES:

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

InChI:

InChI=1/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.711 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -4.81528	SlogP: 3.95959	Reactive groups: 0

Topological Properties
Globularity: 0.0558841	Sterimol/B1: 2.57142	Sterimol/B2: 3.52208	Sterimol/B3: 4.68482
Sterimol/B4: 7.17045	Sterimol/L: 18.5848

Surface and Volume Properties
Accessible surface: 617.638	Positive charged surface: 507.797	Negative charged surface: 98.7723	Volume: 354
Hydrophobic surface: 565.841	Hydrophilic surface: 51.797

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.