MMsINC Database Search


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MMsINC code: MMs02250243

Type: Neutral
Formula: C₂₀H₁₆NO₄+

SMILES:

O1c2c(OC1)cc1c(c3[n+](cc4c(ccc(OC)c4OC)c3)cc1)c2

InChI:

InChI=1/C20H16NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.517 kcal/mol

Physical Properties
Molecular Weight: 334.351 g/mol	logS: -5.24168	SlogP: 3.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0128907	Sterimol/B1: 2.2942	Sterimol/B2: 2.7255	Sterimol/B3: 2.94828
Sterimol/B4: 6.74987	Sterimol/L: 17.4712

Surface and Volume Properties
Accessible surface: 562.804	Positive charged surface: 400.988	Negative charged surface: 139.612	Volume: 310.375
Hydrophobic surface: 456.577	Hydrophilic surface: 106.227

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.