MMsINC Database Search


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MMsINC code: MMs02144226

Type: Ionized
Formula: C₁₂H₁₄NO₂-

SMILES:

O=C([O-])C(N)(C1CCC1)c1ccccc1

InChI:

InChI=1/C12H15NO2/c13-12(11(14)15,10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3957 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -2.45002	SlogP: 0.7021	Reactive groups: 0

Topological Properties
Globularity: 0.253996	Sterimol/B1: 3.12984	Sterimol/B2: 3.30839	Sterimol/B3: 4.13388
Sterimol/B4: 5.62891	Sterimol/L: 11.4553

Surface and Volume Properties
Accessible surface: 399.423	Positive charged surface: 125.092	Negative charged surface: 135.896	Volume: 207.5
Hydrophobic surface: 302.278	Hydrophilic surface: 97.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02144225
MAYBRIDGE-ZINC00161381