MMsINC Database Search


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MMsINC code: MMs00551619

Type: Neutral
Formula: C₂₁H₃₃NO₃

SMILES:

O(C)c1ccccc1NCC(OC1CCCCCCCCCCC1)=O

InChI:

InChI=1/C21H33NO3/c1-24-20-16-12-11-15-19(20)22-17-21(23)25-18-13-9-7-5-3-2-4-6-8-10-14-18/h11-12,15-16,18,22H,2-10,13-14,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.383 kcal/mol

Physical Properties
Molecular Weight: 347.499 g/mol	logS: -6.20235	SlogP: 5.3236	Reactive groups: 1

Topological Properties
Globularity: 0.0759666	Sterimol/B1: 2.34411	Sterimol/B2: 2.65444	Sterimol/B3: 5.59694
Sterimol/B4: 7.2898	Sterimol/L: 18.4306

Surface and Volume Properties
Accessible surface: 649.676	Positive charged surface: 482.91	Negative charged surface: 166.766	Volume: 371.25
Hydrophobic surface: 599.788	Hydrophilic surface: 49.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.