MMsINC Database Search


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MMsINC code: MMs02862714

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

Oc1ccc(cc1)C(O)C[NH2+]C(C)(C)C

InChI:

InChI=1/C12H19NO2/c1-12(2,3)13-8-11(15)9-4-6-10(14)7-5-9/h4-7,11,13-15H,8H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1811 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.51813	SlogP: 0.883	Reactive groups: 0

Topological Properties
Globularity: 0.111118	Sterimol/B1: 2.12377	Sterimol/B2: 3.57234	Sterimol/B3: 4.10422
Sterimol/B4: 5.61203	Sterimol/L: 14.1984

Surface and Volume Properties
Accessible surface: 458.23	Positive charged surface: 314.562	Negative charged surface: 143.668	Volume: 228.125
Hydrophobic surface: 311.917	Hydrophilic surface: 146.313

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:

MMs02862713
PUBCHEM-ZINC02040370