MMsINC Database Search


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MMsINC code: MMs00407819

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC(=O)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C14H19NO2/c16-14(17)11-15-8-6-13(7-9-15)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0723 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.2558	SlogP: 2.02567	Reactive groups: 0

Topological Properties
Globularity: 0.0880224	Sterimol/B1: 2.82511	Sterimol/B2: 2.91107	Sterimol/B3: 4.02467
Sterimol/B4: 5.75071	Sterimol/L: 14.2693

Surface and Volume Properties
Accessible surface: 467.183	Positive charged surface: 322.978	Negative charged surface: 144.206	Volume: 239.625
Hydrophobic surface: 372.283	Hydrophilic surface: 94.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.