MMsINC Database Search


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MMsINC code: MMs02205959

Type: Neutral
Formula: C₂₂H₂₉NO₄

SMILES:

O(C(=O)c1ccc(OCCCC)nc1)c1ccc(OCCCCCC)cc1

InChI:

InChI=1/C22H29NO4/c1-3-5-7-8-16-25-19-10-12-20(13-11-19)27-22(24)18-9-14-21(23-17-18)26-15-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7587 kcal/mol

Physical Properties
Molecular Weight: 371.477 g/mol	logS: -5.77166	SlogP: 5.4388	Reactive groups: 0

Topological Properties
Globularity: 0.0148879	Sterimol/B1: 2.87714	Sterimol/B2: 3.10712	Sterimol/B3: 4.07157
Sterimol/B4: 5.20824	Sterimol/L: 27.0822

Surface and Volume Properties
Accessible surface: 758.814	Positive charged surface: 551.947	Negative charged surface: 206.868	Volume: 385
Hydrophobic surface: 654.188	Hydrophilic surface: 104.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.