MMsINC Database Search


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MMsINC code: MMs03433576

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CCCC)c1ccccc1\C=C/C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H25NO4/c1-4-5-14-26-18-9-7-6-8-16(18)10-13-21(23)22-17-11-12-19(24-2)20(15-17)25-3/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.322 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.05603	SlogP: 4.5346	Reactive groups: 0

Topological Properties
Globularity: 0.102679	Sterimol/B1: 2.35775	Sterimol/B2: 4.75152	Sterimol/B3: 5.68108
Sterimol/B4: 7.51066	Sterimol/L: 19.5727

Surface and Volume Properties
Accessible surface: 676.302	Positive charged surface: 506.728	Negative charged surface: 169.575	Volume: 359
Hydrophobic surface: 610.469	Hydrophilic surface: 65.833

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