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PUBCHEM-ZINC05722290

 MMsINC code: MMs03359482
Type: Neutral
Formula: C14H19NO2
SMILES:   O(C(=O)c1ccccc1)C1CC(NCC1C)C
InChI:   InChI=1/C14H19NO2/c1-10-9-15-11(2)8-13(10)17-14(16)12-6-4-3-5-7-12/h3-7,10-11,13,15H,8-9H2,1-2H3/t10-,11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.61491  SlogP: 2.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974985  Sterimol/B1: 2.43643  Sterimol/B2: 3.10176  Sterimol/B3: 4.02932
  Sterimol/B4: 6.47009  Sterimol/L: 13.7824 
 
 Surface and Volume Properties
  Accessible surface: 466.185  Positive charged surface: 305.399  Negative charged surface: 160.785  Volume: 241.75
  Hydrophobic surface: 377.038  Hydrophilic surface: 89.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03359483
PUBCHEM-ZINC05722290