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IBS-ZINC04363180

MMsINC code: MMs01885565

Type: Neutral
Formula: C₁₂H₂₃NO

SMILES:

O=C(C(C)(C)C)CCN1CCCCC1

InChI:

InChI=1/C12H23NO/c1-12(2,3)11(14)7-10-13-8-5-4-6-9-13/h4-10H2,1-3H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6571 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 197.322 g/mol	logS: -1.06852	SlogP: 2.4776	Reactive groups: 1

Topological Properties
Globularity: 0.0869494	Sterimol/B1: 2.56773	Sterimol/B2: 3.0454	Sterimol/B3: 4.09371
Sterimol/B4: 4.70137	Sterimol/L: 13.7032

Surface and Volume Properties
Accessible surface: 446.855	Positive charged surface: 345.534	Negative charged surface: 101.322	Volume: 226.625
Hydrophobic surface: 369.845	Hydrophilic surface: 77.01

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

MMs01885566
IBS-ZINC04363180