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IFLAB-ZINC00139627

 MMsINC code: MMs01975019
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(=O)c1ccc(N2CCCCCC2)cc1
InChI:   InChI=1/C13H17NO2/c15-13(16)11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.23761  SlogP: 2.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117575  Sterimol/B1: 2.54293  Sterimol/B2: 2.70214  Sterimol/B3: 4.363
  Sterimol/B4: 4.8052  Sterimol/L: 14.0193 
 
 Surface and Volume Properties
  Accessible surface: 438.706  Positive charged surface: 303.352  Negative charged surface: 135.354  Volume: 221.25
  Hydrophobic surface: 334.027  Hydrophilic surface: 104.679
 
 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


MMs01975020
IFLAB-ZINC00139627