MMsINC Database Search


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MMsINC code: MMs00081829

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)c1c2c(n(C)c1C)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5944 kcal/mol

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

Topological Properties
Globularity: 0.068082	Sterimol/B1: 2.10753	Sterimol/B2: 4.68854	Sterimol/B3: 5.10095
Sterimol/B4: 5.41008	Sterimol/L: 12.8927

Surface and Volume Properties
Accessible surface: 455.222	Positive charged surface: 289.61	Negative charged surface: 159.913	Volume: 222.75
Hydrophobic surface: 394.031	Hydrophilic surface: 61.191

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.