MMsINC Database Search


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MMsINC code: MMs02236471

Type: Neutral
Formula: C₂₀H₁₈NO₄+

SMILES:

O1c2c(OC1)cc-1c(Cc3c-1[n+](cc1cc(OC)c(OC)cc13)C)c2

InChI:

InChI=1/C20H18NO4/c1-21-9-12-6-16(22-2)17(23-3)7-13(12)15-4-11-5-18-19(25-10-24-18)8-14(11)20(15)21/h5-9H,4,10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.585 kcal/mol

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

Topological Properties
Globularity: 0.0127437	Sterimol/B1: 2.35444	Sterimol/B2: 2.38866	Sterimol/B3: 2.86308
Sterimol/B4: 8.77859	Sterimol/L: 17.705

Surface and Volume Properties
Accessible surface: 561.663	Positive charged surface: 440.089	Negative charged surface: 105.714	Volume: 314.125
Hydrophobic surface: 448.748	Hydrophilic surface: 112.915

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.