MMsINC Database Search


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MMsINC code: MMs00285742

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(CC(C)C)c1ccc(cc1)CC1CCC(=O)NC1=O

InChI:

InChI=1/C16H21NO3/c1-11(2)10-20-14-6-3-12(4-7-14)9-13-5-8-15(18)17-16(13)19/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2359 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.74993	SlogP: 2.31667	Reactive groups: 0

Topological Properties
Globularity: 0.0607511	Sterimol/B1: 2.98482	Sterimol/B2: 3.17223	Sterimol/B3: 4.28045
Sterimol/B4: 4.4761	Sterimol/L: 16.7097

Surface and Volume Properties
Accessible surface: 526.212	Positive charged surface: 359.952	Negative charged surface: 166.26	Volume: 274.375
Hydrophobic surface: 383.876	Hydrophilic surface: 142.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.