MMsINC Database Search


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MMsINC code: MMs00288475

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

O1CCCC1C[NH2+]Cc1ccccc1O

InChI:

InChI=1/C12H17NO2/c14-12-6-2-1-4-10(12)8-13-9-11-5-3-7-15-11/h1-2,4,6,11,13-14H,3,5,7-9H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5542 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.43406	SlogP: 0.901	Reactive groups: 0

Topological Properties
Globularity: 0.0490091	Sterimol/B1: 3.12141	Sterimol/B2: 3.27424	Sterimol/B3: 3.3539
Sterimol/B4: 4.66134	Sterimol/L: 13.8979

Surface and Volume Properties
Accessible surface: 440.991	Positive charged surface: 339.367	Negative charged surface: 101.623	Volume: 217.25
Hydrophobic surface: 382.553	Hydrophilic surface: 58.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00288474
ASINEX-ZINC03278079