MMsINC Database Search


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MMsINC code: MMs02359784

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

Oc1cc(ccc1)C(O)C[NH2+]C1CCCC1

InChI:

InChI=1/C13H19NO2/c15-12-7-3-4-10(8-12)13(16)9-14-11-5-1-2-6-11/h3-4,7-8,11,13-16H,1-2,5-6,9H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.697 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -1.49242	SlogP: 1.0271	Reactive groups: 0

Topological Properties
Globularity: 0.086611	Sterimol/B1: 2.31656	Sterimol/B2: 2.57183	Sterimol/B3: 4.48918
Sterimol/B4: 4.80087	Sterimol/L: 14.8974

Surface and Volume Properties
Accessible surface: 469.972	Positive charged surface: 341.629	Negative charged surface: 128.343	Volume: 235.5
Hydrophobic surface: 366.089	Hydrophilic surface: 103.883

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:

MMs02359783
NCID-ZINC01742415