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NCID-ZINC01667106

 MMsINC code: MMs02303263
Type: Neutral
Formula: C13H19NO
SMILES:   OC(C1N(CCCC1)C)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-14-10-6-5-9-12(14)13(15)11-7-3-2-4-8-11/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -1.80794  SlogP: 2.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3114  Sterimol/B1: 2.18975  Sterimol/B2: 4.04475  Sterimol/B3: 4.12998
  Sterimol/B4: 6.47869  Sterimol/L: 10.7854 
 
 Surface and Volume Properties
  Accessible surface: 408.976  Positive charged surface: 296.244  Negative charged surface: 112.732  Volume: 218.75
  Hydrophobic surface: 371.88  Hydrophilic surface: 37.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02303264
NCID-ZINC01667106