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MMsINC code: MMs01076229

Type: Ionized
Formula: C₂₁H₂₆NO₄+

SMILES:

O(C)c1cc2C3[NH+](CCc2cc1OC)Cc1cc(OC)c(OC)cc1C3

InChI:

InChI=1/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.616 kcal/mol

Physical Properties
Molecular Weight: 356.442 g/mol	logS: -3.5691	SlogP: 2.32124	Reactive groups: 0

Topological Properties
Globularity: 0.0390987	Sterimol/B1: 2.51652	Sterimol/B2: 4.2371	Sterimol/B3: 4.87254
Sterimol/B4: 6.39413	Sterimol/L: 18.5446

Surface and Volume Properties
Accessible surface: 635.447	Positive charged surface: 547.323	Negative charged surface: 88.124	Volume: 355.625
Hydrophobic surface: 589.603	Hydrophilic surface: 45.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs01076228
CHEMSTAR-ZINC00689672