MMsINC Database Search


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MMsINC code: MMs00264400

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

OC1=CC(=O)N(c2c1cccc2)CCCC

InChI:

InChI=1/C13H15NO2/c1-2-3-8-14-11-7-5-4-6-10(11)12(15)9-13(14)16/h4-7,9,15H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6271 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.82748	SlogP: 2.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0766839	Sterimol/B1: 2.12331	Sterimol/B2: 4.10945	Sterimol/B3: 4.96906
Sterimol/B4: 5.07805	Sterimol/L: 12.7188

Surface and Volume Properties
Accessible surface: 431.908	Positive charged surface: 274.021	Negative charged surface: 157.886	Volume: 217.625
Hydrophobic surface: 329.251	Hydrophilic surface: 102.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.