MMsINC Database Search


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MMsINC code: MMs03319526

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

[O-][N+](Cc1ccccc1)(CC)CC

InChI:

InChI=1/C11H17NO/c1-3-12(13,4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0186 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -2.24404	SlogP: 2.8074	Reactive groups: 0

Topological Properties
Globularity: 0.163984	Sterimol/B1: 2.07539	Sterimol/B2: 3.19964	Sterimol/B3: 3.51148
Sterimol/B4: 6.45522	Sterimol/L: 11.8109

Surface and Volume Properties
Accessible surface: 392.505	Positive charged surface: 257.665	Negative charged surface: 134.84	Volume: 196.625
Hydrophobic surface: 329.649	Hydrophilic surface: 62.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.