MMsINC Database Search


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MMsINC code: MMs03629510

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OCCNC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H13NO2/c15-9-8-14-13(16)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,15H,8-9H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5684 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.20635	SlogP: 1.5619	Reactive groups: 0

Topological Properties
Globularity: 0.0152671	Sterimol/B1: 2.64535	Sterimol/B2: 2.65627	Sterimol/B3: 3.43396
Sterimol/B4: 6.25362	Sterimol/L: 13.595

Surface and Volume Properties
Accessible surface: 436.548	Positive charged surface: 266.402	Negative charged surface: 159.075	Volume: 212.625
Hydrophobic surface: 352.503	Hydrophilic surface: 84.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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.