MMsINC Database Search


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MMsINC code: MMs02369810

Type: Neutral
Formula: C₂₁H₂₀NO₄+

SMILES:

O(C)c1cc2c3c([n+](cc2cc1OC)C)c1cc(O)c(OC)cc1cc3

InChI:

InChI=1/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)10-15(13)14-6-5-12-7-18(24-2)17(23)9-16(12)21(14)22/h5-11H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.124 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -5.38799	SlogP: 4.0613	Reactive groups: 0

Topological Properties
Globularity: 0.026978	Sterimol/B1: 2.11797	Sterimol/B2: 2.14151	Sterimol/B3: 4.29659
Sterimol/B4: 8.838	Sterimol/L: 17.9645

Surface and Volume Properties
Accessible surface: 593.988	Positive charged surface: 461.111	Negative charged surface: 111.148	Volume: 331.875
Hydrophobic surface: 477.129	Hydrophilic surface: 116.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.