MMsINC Database Search


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MMsINC code: MMs03883938

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)c1n(c2c(cccc2)c1C)C)CC

InChI:

InChI=1/C13H15NO2/c1-4-16-13(15)12-9(2)10-7-5-6-8-11(10)14(12)3/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9354 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.59112	SlogP: 3.02262	Reactive groups: 0

Topological Properties
Globularity: 0.0208383	Sterimol/B1: 2.50008	Sterimol/B2: 2.51864	Sterimol/B3: 3.64652
Sterimol/B4: 5.50778	Sterimol/L: 14.2969

Surface and Volume Properties
Accessible surface: 441.626	Positive charged surface: 289.304	Negative charged surface: 146.909	Volume: 225.25
Hydrophobic surface: 382.638	Hydrophilic surface: 58.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.