MMsINC Database Search


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MMsINC code: MMs00489768

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C1CC(N(CC1)C(=O)c1ccccc1)C

InChI:

InChI=1/C13H15NO2/c1-10-9-12(15)7-8-14(10)13(16)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7347 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -1.99626	SlogP: 1.8802	Reactive groups: 0

Topological Properties
Globularity: 0.14135	Sterimol/B1: 1.969	Sterimol/B2: 2.86251	Sterimol/B3: 3.76577
Sterimol/B4: 6.5985	Sterimol/L: 12.2685

Surface and Volume Properties
Accessible surface: 424.065	Positive charged surface: 262.555	Negative charged surface: 161.51	Volume: 215.875
Hydrophobic surface: 341.136	Hydrophilic surface: 82.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.