MMsINC Database Search


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MMsINC code: MMs00161630

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC

InChI:

InChI=1/C13H13NO2/c1-3-16-13(15)11-8-9(2)14-12-7-5-4-6-10(11)12/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4309 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.99575	SlogP: 2.71992	Reactive groups: 0

Topological Properties
Globularity: 0.0185205	Sterimol/B1: 2.42813	Sterimol/B2: 2.54544	Sterimol/B3: 5.0728
Sterimol/B4: 5.67668	Sterimol/L: 13.4656

Surface and Volume Properties
Accessible surface: 450.404	Positive charged surface: 284.884	Negative charged surface: 160.106	Volume: 214.125
Hydrophobic surface: 378.675	Hydrophilic surface: 71.729

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.