MMsINC Database Search


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MMsINC code: MMs03227336

Type: Neutral
Formula: C₂₁H₃₉NO₃

SMILES:

O(C(=O)C(C(=O)N(CCCCC)CCCCC)C1CCCCC1)CC

InChI:

InChI=1/C21H39NO3/c1-4-7-12-16-22(17-13-8-5-2)20(23)19(21(24)25-6-3)18-14-10-9-11-15-18/h18-19H,4-17H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0231 kcal/mol

Physical Properties
Molecular Weight: 353.547 g/mol	logS: -6.06909	SlogP: 4.955	Reactive groups: 0

Topological Properties
Globularity: 0.303954	Sterimol/B1: 2.25407	Sterimol/B2: 5.60847	Sterimol/B3: 6.64393
Sterimol/B4: 10.413	Sterimol/L: 16.3481

Surface and Volume Properties
Accessible surface: 712.23	Positive charged surface: 556.75	Negative charged surface: 155.481	Volume: 389.375
Hydrophobic surface: 608.14	Hydrophilic surface: 104.09

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.