MMsINC Database Search


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MMsINC code: MMs00489767

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2826 kcal/mol

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

Topological Properties
Globularity: 0.182465	Sterimol/B1: 2.39089	Sterimol/B2: 3.75276	Sterimol/B3: 4.5242
Sterimol/B4: 5.00186	Sterimol/L: 12.1216

Surface and Volume Properties
Accessible surface: 427.123	Positive charged surface: 248.022	Negative charged surface: 179.101	Volume: 218.125
Hydrophobic surface: 336.126	Hydrophilic surface: 90.997

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.