MMsINC Database Search


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MMsINC code: MMs03107155

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=Cc1c2c(n(c1)CCCC)cccc2

InChI:

InChI=1/C13H15NO/c1-2-3-8-14-9-11(10-15)12-6-4-5-7-13(12)14/h4-7,9-10H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2922 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.6191	SlogP: 3.5203	Reactive groups: 1

Topological Properties
Globularity: 0.0732143	Sterimol/B1: 2.15122	Sterimol/B2: 4.1206	Sterimol/B3: 4.90136
Sterimol/B4: 5.79438	Sterimol/L: 12.7494

Surface and Volume Properties
Accessible surface: 430.367	Positive charged surface: 271.843	Negative charged surface: 153.952	Volume: 214.5
Hydrophobic surface: 329.563	Hydrophilic surface: 100.804

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.