MMsINC Database Search


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MMsINC code: MMs01712324

Type: Neutral
Formula: C₂₂H₃₁NO₄

SMILES:

O(CC(O)CNCC(O)c1ccccc1)c1ccc(OC)cc1C(C)(C)C

InChI:

InChI=1/C22H31NO4/c1-22(2,3)19-12-18(26-4)10-11-21(19)27-15-17(24)13-23-14-20(25)16-8-6-5-7-9-16/h5-12,17,20,23-25H,13-15H2,1-4H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134 kcal/mol

Physical Properties
Molecular Weight: 373.493 g/mol	logS: -4.32153	SlogP: 3.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0405332	Sterimol/B1: 2.64161	Sterimol/B2: 3.70451	Sterimol/B3: 3.76452
Sterimol/B4: 8.18484	Sterimol/L: 20.4528

Surface and Volume Properties
Accessible surface: 700.057	Positive charged surface: 477.755	Negative charged surface: 222.302	Volume: 385.5
Hydrophobic surface: 543.669	Hydrophilic surface: 156.388

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.