MMsINC Database Search


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MMsINC code: MMs02436375

Type: Neutral
Formula: C₂₁H₁₈NO₄+

SMILES:

O1c2c(OC1)cc1c(c3c([n+](c1)C)c1cc(OC)c(OC)cc1cc3)c2

InChI:

InChI=1/C21H18NO4/c1-22-10-13-7-19-20(26-11-25-19)8-15(13)14-5-4-12-6-17(23-2)18(24-3)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.4 kcal/mol

Physical Properties
Molecular Weight: 348.378 g/mol	logS: -5.65466	SlogP: 4.0758	Reactive groups: 0

Topological Properties
Globularity: 0.039177	Sterimol/B1: 2.17795	Sterimol/B2: 2.40202	Sterimol/B3: 4.65822
Sterimol/B4: 7.45823	Sterimol/L: 17.6036

Surface and Volume Properties
Accessible surface: 567.805	Positive charged surface: 423.615	Negative charged surface: 123.031	Volume: 322.375
Hydrophobic surface: 458.966	Hydrophilic surface: 108.839

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.