MMsINC Database Search


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MMsINC code: MMs02224053

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O1CCN(CC1=O)Cc1ccccc1

InChI:

InChI=1/C11H13NO2/c13-11-9-12(6-7-14-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0979 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.81334	SlogP: 1.3118	Reactive groups: 0

Topological Properties
Globularity: 0.137843	Sterimol/B1: 2.99818	Sterimol/B2: 3.92763	Sterimol/B3: 3.96548
Sterimol/B4: 4.03053	Sterimol/L: 12.1945

Surface and Volume Properties
Accessible surface: 394.455	Positive charged surface: 256.127	Negative charged surface: 138.328	Volume: 191.125
Hydrophobic surface: 319.439	Hydrophilic surface: 75.016

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

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: no related molecules available.