MMsINC Database Search


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MMsINC code: MMs00058307

Type: Neutral
Formula: C₁₁H₁₉NO

SMILES:

O=CNC1C(C2CC1(CC2)C)(C)C

InChI:

InChI=1/C11H19NO/c1-10(2)8-4-5-11(3,6-8)9(10)12-7-13/h7-9H,4-6H2,1-3H3,(H,12,13)/t8-,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8783 kcal/mol

Physical Properties
Molecular Weight: 181.279 g/mol	logS: -1.83557	SlogP: 1.9472	Reactive groups: 0

Topological Properties
Globularity: 0.587382	Sterimol/B1: 2.32505	Sterimol/B2: 4.37392	Sterimol/B3: 4.89814
Sterimol/B4: 5.16239	Sterimol/L: 9.12531

Surface and Volume Properties
Accessible surface: 374.148	Positive charged surface: 268.996	Negative charged surface: 105.152	Volume: 196.375
Hydrophobic surface: 267.655	Hydrophilic surface: 106.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.