MMsINC Database Search


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MMsINC code: MMs02315194

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

Oc1ccccc1CC([NH2+]C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4841 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.12772	SlogP: 0.51637	Reactive groups: 0

Topological Properties
Globularity: 0.251775	Sterimol/B1: 2.77637	Sterimol/B2: 3.07026	Sterimol/B3: 4.57893
Sterimol/B4: 4.59315	Sterimol/L: 11.1556

Surface and Volume Properties
Accessible surface: 385.253	Positive charged surface: 285.195	Negative charged surface: 100.059	Volume: 186.875
Hydrophobic surface: 286.604	Hydrophilic surface: 98.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02315193
NCID-ZINC01681229