MMsINC Database Search


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MMsINC code: MMs02810450

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

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

InChI:

InChI=1/C17H27NO2/c1-6-20-16-9-7-15(8-10-16)17(19)18(11-13(2)3)12-14(4)5/h7-10,13-14H,6,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.93 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.26411	SlogP: 3.8395	Reactive groups: 0

Topological Properties
Globularity: 0.0711858	Sterimol/B1: 3.39485	Sterimol/B2: 4.27868	Sterimol/B3: 4.35945
Sterimol/B4: 5.95898	Sterimol/L: 16.1604

Surface and Volume Properties
Accessible surface: 548.962	Positive charged surface: 367.299	Negative charged surface: 181.664	Volume: 301.625
Hydrophobic surface: 414.153	Hydrophilic surface: 134.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.