MMsINC Database Search


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MMsINC code: MMs02144225

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=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)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2988 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.18957	SlogP: 2.0368	Reactive groups: 0

Topological Properties
Globularity: 0.22138	Sterimol/B1: 3.27112	Sterimol/B2: 3.43934	Sterimol/B3: 3.57641
Sterimol/B4: 5.40769	Sterimol/L: 11.3756

Surface and Volume Properties
Accessible surface: 399.562	Positive charged surface: 152.532	Negative charged surface: 113.385	Volume: 207.375
Hydrophobic surface: 292.711	Hydrophilic surface: 106.851

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02144226
MAYBRIDGE-ZINC00161381