MMsINC Database Search


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MMsINC code: MMs02370409

Type: Neutral
Formula: C₂₂H₂₄NO₄+

SMILES:

O(C)c1cc2c([n+]3c(cc2C)-c2cc(OC)c(OC)cc2CC3)cc1OC

InChI:

InChI=1/C22H24NO4/c1-13-8-17-16-11-21(26-4)19(24-2)9-14(16)6-7-23(17)18-12-22(27-5)20(25-3)10-15(13)18/h8-12H,6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.765 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -5.09753	SlogP: 3.95959	Reactive groups: 0

Topological Properties
Globularity: 0.0203798	Sterimol/B1: 2.17692	Sterimol/B2: 2.73553	Sterimol/B3: 3.17331
Sterimol/B4: 9.30317	Sterimol/L: 17.8127

Surface and Volume Properties
Accessible surface: 627.789	Positive charged surface: 505.8	Negative charged surface: 112.62	Volume: 354.5
Hydrophobic surface: 577.894	Hydrophilic surface: 49.895

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.