MMsINC Database Search


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MMsINC code: MMs02314736

Type: Neutral
Formula: C₂₀H₁₈NO₄+

SMILES:

O1c2c(OC1)cc-1c(Cc3c-1[n+](cc1c3ccc(OC)c1OC)C)c2

InChI:

InChI=1/C20H18NO4/c1-21-9-15-12(4-5-16(22-2)20(15)23-3)14-6-11-7-17-18(25-10-24-17)8-13(11)19(14)21/h4-5,7-9H,6,10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.357 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -4.48271	SlogP: 3.34057	Reactive groups: 0

Topological Properties
Globularity: 0.0182498	Sterimol/B1: 2.35102	Sterimol/B2: 2.5076	Sterimol/B3: 3.09063
Sterimol/B4: 7.19309	Sterimol/L: 17.9555

Surface and Volume Properties
Accessible surface: 557.59	Positive charged surface: 431.827	Negative charged surface: 110.459	Volume: 314.5
Hydrophobic surface: 452.888	Hydrophilic surface: 104.702

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.