MMsINC Database Search


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MMsINC code: MMs01754754

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(C)c1ccc(cc1)C(C(C)C)CC(=O)N1CCCCC1

InChI:

InChI=1/C18H27NO2/c1-14(2)17(15-7-9-16(21-3)10-8-15)13-18(20)19-11-5-4-6-12-19/h7-10,14,17H,4-6,11-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6344 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -3.7186	SlogP: 3.8374	Reactive groups: 0

Topological Properties
Globularity: 0.174227	Sterimol/B1: 3.57323	Sterimol/B2: 3.79367	Sterimol/B3: 4.09188
Sterimol/B4: 9.19293	Sterimol/L: 12.491

Surface and Volume Properties
Accessible surface: 556.929	Positive charged surface: 435.797	Negative charged surface: 121.132	Volume: 310.375
Hydrophobic surface: 492.739	Hydrophilic surface: 64.19

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: 1

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Ions/Tautomers related molecules: no related molecules available.