MMsINC Database Search


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MMsINC code: MMs03178654

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC(NC(=O)Cc1ccccc1)CC)C

InChI:

InChI=1/C13H19NO2/c1-3-12(10-16-2)14-13(15)9-11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2317 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.2641	SlogP: 1.77027	Reactive groups: 0

Topological Properties
Globularity: 0.0762712	Sterimol/B1: 2.48844	Sterimol/B2: 2.96554	Sterimol/B3: 3.62583
Sterimol/B4: 6.252	Sterimol/L: 15.1019

Surface and Volume Properties
Accessible surface: 478.323	Positive charged surface: 360.698	Negative charged surface: 117.625	Volume: 236.125
Hydrophobic surface: 429.843	Hydrophilic surface: 48.48

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.