MMsINC Database Search


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MMsINC code: MMs00583568

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C18H21NO4/c1-4-22-16-11-10-13(12-17(16)23-5-2)18(20)19-14-8-6-7-9-15(14)21-3/h6-12H,4-5H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.121 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.16043	SlogP: 3.7449	Reactive groups: 0

Topological Properties
Globularity: 0.0280845	Sterimol/B1: 2.55728	Sterimol/B2: 2.74715	Sterimol/B3: 3.56853
Sterimol/B4: 9.14783	Sterimol/L: 16.4167

Surface and Volume Properties
Accessible surface: 613.565	Positive charged surface: 428.965	Negative charged surface: 184.601	Volume: 310.375
Hydrophobic surface: 513.917	Hydrophilic surface: 99.648

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.