MMsINC Database Search


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MMsINC code: MMs01322847

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)CCc1ccccc1)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H25NO3/c1-14-7-6-8-15(2)19(14)17(20)13-22-18(21)12-11-16-9-4-3-5-10-16/h3-5,9-10,14-15H,6-8,11-13H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7576 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -3.18515	SlogP: 2.95187	Reactive groups: 1

Topological Properties
Globularity: 0.0528368	Sterimol/B1: 2.21383	Sterimol/B2: 2.99391	Sterimol/B3: 4.25123
Sterimol/B4: 6.91108	Sterimol/L: 18.3605

Surface and Volume Properties
Accessible surface: 586.783	Positive charged surface: 395.232	Negative charged surface: 191.551	Volume: 311.25
Hydrophobic surface: 491.178	Hydrophilic surface: 95.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.