MMsINC Database Search


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MMsINC code: MMs02853270

Type: Ionized
Formula: C₁₀H₁₄NO+

SMILES:

OC(C[NH+]1CC1)c1ccccc1

InChI:

InChI=1/C10H13NO/c12-10(8-11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1864 kcal/mol

Physical Properties
Molecular Weight: 164.228 g/mol	logS: -1.17824	SlogP: -0.286	Reactive groups: 1

Topological Properties
Globularity: 0.103031	Sterimol/B1: 2.87571	Sterimol/B2: 3.6245	Sterimol/B3: 3.72769
Sterimol/B4: 4.1525	Sterimol/L: 12.393

Surface and Volume Properties
Accessible surface: 388.723	Positive charged surface: 293.351	Negative charged surface: 95.3718	Volume: 180.25
Hydrophobic surface: 336.195	Hydrophilic surface: 52.528

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:

MMs02853269
PUBCHEM-ZINC02017468