MMsINC Database Search


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MMsINC code: MMs02233982

Type: Neutral
Formula: C₂₃H₂₂NO₄+

SMILES:

O1c2c(OC1)cc1CC[n+]3c(-c1c2)c(c1c(c3)c(OC)c(OC)cc1)CC=C

InChI:

InChI=1/C23H22NO4/c1-4-5-16-15-6-7-19(25-2)23(26-3)18(15)12-24-9-8-14-10-20-21(28-13-27-20)11-17(14)22(16)24/h4,6-7,10-12H,1,5,8-9,13H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.587 kcal/mol

Physical Properties
Molecular Weight: 376.432 g/mol	logS: -5.66731	SlogP: 4.09114	Reactive groups: 0

Topological Properties
Globularity: 0.0862135	Sterimol/B1: 3.67517	Sterimol/B2: 3.74689	Sterimol/B3: 4.74614
Sterimol/B4: 6.62241	Sterimol/L: 17.5418

Surface and Volume Properties
Accessible surface: 619.443	Positive charged surface: 464.637	Negative charged surface: 145.025	Volume: 358.125
Hydrophobic surface: 487.482	Hydrophilic surface: 131.961

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.