MMsINC Database Search


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MMsINC code: MMs02240312

Type: Neutral
Formula: C₂₁H₁₆NO₄+

SMILES:

O1c2c(OC1)cc1c(c2)c([n+]2c(c3c(cc4OCOc4c3)cc2)c1)CC

InChI:

InChI=1/C21H16NO4/c1-2-16-15-9-21-19(24-11-26-21)7-13(15)5-17-14-8-20-18(23-10-25-20)6-12(14)3-4-22(16)17/h3-9H,2,10-11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.308 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -5.61118	SlogP: 3.75147	Reactive groups: 0

Topological Properties
Globularity: 0.0220356	Sterimol/B1: 2.16062	Sterimol/B2: 2.4691	Sterimol/B3: 3.69013
Sterimol/B4: 8.2037	Sterimol/L: 16.8134

Surface and Volume Properties
Accessible surface: 549.586	Positive charged surface: 350.758	Negative charged surface: 178.887	Volume: 313.75
Hydrophobic surface: 397.933	Hydrophilic surface: 151.653

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.