MMsINC Database Search


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MMsINC code: MMs00255375

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(C)c1ccccc1CC([NH3+])C

InChI:

InChI=1/C10H15NO/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6,8H,7,11H2,1-2H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0319 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.46447	SlogP: 0.86807	Reactive groups: 0

Topological Properties
Globularity: 0.14478	Sterimol/B1: 2.99068	Sterimol/B2: 3.64618	Sterimol/B3: 4.62521
Sterimol/B4: 5.36339	Sterimol/L: 10.8982

Surface and Volume Properties
Accessible surface: 388.814	Positive charged surface: 301.273	Negative charged surface: 87.5405	Volume: 185.5
Hydrophobic surface: 315.222	Hydrophilic surface: 73.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00255374
ASINEX-ZINC01587881