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ENAMINE-ZINC03318513

 MMsINC code: MMs01368619
Type: Neutral
Formula: C14H23NO2
SMILES:   O(C(C)C)CCCNCC(O)c1ccccc1
InChI:   InChI=1/C14H23NO2/c1-12(2)17-10-6-9-15-11-14(16)13-7-4-3-5-8-13/h3-5,7-8,12,14-16H,6,9-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -1.92167  SlogP: 2.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394688  Sterimol/B1: 2.77832  Sterimol/B2: 3.25549  Sterimol/B3: 3.6519
  Sterimol/B4: 4.62781  Sterimol/L: 18.1066 
 
 Surface and Volume Properties
  Accessible surface: 538.146  Positive charged surface: 376.141  Negative charged surface: 162.005  Volume: 261
  Hydrophobic surface: 438.255  Hydrophilic surface: 99.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01368620
ENAMINE-ZINC03318513