MMsINC Database Search


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MMsINC code: MMs00000955

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)CC(N)c1cc(ccc1C)C)CC

InChI:

InChI=1/C13H19NO2/c1-4-16-13(15)8-12(14)11-7-9(2)5-6-10(11)3/h5-7,12H,4,8,14H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9804 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.61494	SlogP: 2.35194	Reactive groups: 1

Topological Properties
Globularity: 0.074832	Sterimol/B1: 2.11248	Sterimol/B2: 3.87289	Sterimol/B3: 4.76161
Sterimol/B4: 5.23641	Sterimol/L: 15.2019

Surface and Volume Properties
Accessible surface: 477.372	Positive charged surface: 312.839	Negative charged surface: 164.532	Volume: 236.125
Hydrophobic surface: 380.182	Hydrophilic surface: 97.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.