MMsINC Database Search


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MMsINC code: MMs02035009

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC(O)CN1CCCCC1C)c1cc(ccc1)C

InChI:

InChI=1/C16H25NO2/c1-13-6-5-8-16(10-13)19-12-15(18)11-17-9-4-3-7-14(17)2/h5-6,8,10,14-15,18H,3-4,7,9,11-12H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9222 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.68589	SlogP: 2.60912	Reactive groups: 0

Topological Properties
Globularity: 0.0468274	Sterimol/B1: 2.53643	Sterimol/B2: 3.07776	Sterimol/B3: 4.06982
Sterimol/B4: 5.4663	Sterimol/L: 17.0967

Surface and Volume Properties
Accessible surface: 538.17	Positive charged surface: 387.808	Negative charged surface: 150.362	Volume: 283.125
Hydrophobic surface: 479.145	Hydrophilic surface: 59.025

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

MMs02035010
IFLAB-ZINC04276569