MMsINC Database Search


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MMsINC code: MMs00377251

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CCN(CC1)Cc1cc(ccc1OC)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C21H23NO4/c1-25-21-9-3-16(14-18(21)15-22-10-12-26-13-11-22)2-8-20(24)17-4-6-19(23)7-5-17/h2-9,14,23H,10-13,15H2,1H3/b8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.038 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -3.81487	SlogP: 3.3955	Reactive groups: 1

Topological Properties
Globularity: 0.0447713	Sterimol/B1: 2.03396	Sterimol/B2: 3.60314	Sterimol/B3: 3.86028
Sterimol/B4: 8.20113	Sterimol/L: 19.5468

Surface and Volume Properties
Accessible surface: 648.355	Positive charged surface: 452.051	Negative charged surface: 196.303	Volume: 346.625
Hydrophobic surface: 539.985	Hydrophilic surface: 108.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00377252
ASINEX-ZINC04844458