MMsINC Database Search


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MMsINC code: MMs00000945

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)CC(N)c1ccc(cc1C)C)CC

InChI:

InChI=1/C13H19NO2/c1-4-16-13(15)8-12(14)11-6-5-9(2)7-10(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)=40.1603 kcal/mol

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

Topological Properties
Globularity: 0.0736637	Sterimol/B1: 2.31112	Sterimol/B2: 4.18852	Sterimol/B3: 4.21213
Sterimol/B4: 4.65121	Sterimol/L: 15.7212

Surface and Volume Properties
Accessible surface: 473.656	Positive charged surface: 315.128	Negative charged surface: 158.528	Volume: 232.625
Hydrophobic surface: 375.196	Hydrophilic surface: 98.46

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.