MMsINC Database Search


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MMsINC code: MMs00964342

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCCCCCC)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C22H27NO3/c1-3-4-5-9-12-26-22(25)21-15(2)20-18(23-21)13-17(14-19(20)24)16-10-7-6-8-11-16/h6-8,10-11,17,23H,3-5,9,12-14H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5653 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.82541	SlogP: 4.97289	Reactive groups: 0

Topological Properties
Globularity: 0.0254609	Sterimol/B1: 2.862	Sterimol/B2: 3.69633	Sterimol/B3: 3.77924
Sterimol/B4: 8.09887	Sterimol/L: 21.481

Surface and Volume Properties
Accessible surface: 681.839	Positive charged surface: 463.247	Negative charged surface: 218.592	Volume: 360.75
Hydrophobic surface: 556.138	Hydrophilic surface: 125.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.