MMsINC Database Search


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MMsINC code: MMs00479587

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(C(=O)c1nc2c(cc1C)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4429 kcal/mol

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

Topological Properties
Globularity: 0.0162483	Sterimol/B1: 2.41991	Sterimol/B2: 2.5681	Sterimol/B3: 3.0513
Sterimol/B4: 6.90809	Sterimol/L: 14.1374

Surface and Volume Properties
Accessible surface: 443.086	Positive charged surface: 280.067	Negative charged surface: 158.378	Volume: 216.625
Hydrophobic surface: 365.506	Hydrophilic surface: 77.58

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.