MMsINC Database Search


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MMsINC code: MMs02359772

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

Oc1cc(ccc1)C(O)C[NH2+]C1CCCCC1

InChI:

InChI=1/C14H21NO2/c16-13-8-4-5-11(9-13)14(17)10-15-12-6-2-1-3-7-12/h4-5,8-9,12,14-17H,1-3,6-7,10H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2059 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.00764	SlogP: 1.4172	Reactive groups: 0

Topological Properties
Globularity: 0.0831152	Sterimol/B1: 2.44291	Sterimol/B2: 3.11414	Sterimol/B3: 4.66704
Sterimol/B4: 5.04798	Sterimol/L: 15.4224

Surface and Volume Properties
Accessible surface: 486.282	Positive charged surface: 362.337	Negative charged surface: 123.945	Volume: 250.375
Hydrophobic surface: 383.667	Hydrophilic surface: 102.615

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02359771
NCID-ZINC01742385