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NCID-ZINC01593280

 MMsINC code: MMs02247621
Type: Neutral
Formula: C13H19NO
SMILES:   OCC1(CCCNCC1)c1ccccc1
InChI:   InChI=1/C13H19NO/c15-11-13(7-4-9-14-10-8-13)12-5-2-1-3-6-12/h1-3,5-6,14-15H,4,7-11H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -1.48758  SlogP: 1.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160665  Sterimol/B1: 3.22137  Sterimol/B2: 3.8758  Sterimol/B3: 3.92838
  Sterimol/B4: 4.00538  Sterimol/L: 12.2204 
 
 Surface and Volume Properties
  Accessible surface: 404.598  Positive charged surface: 305.531  Negative charged surface: 99.0667  Volume: 216.25
  Hydrophobic surface: 346.731  Hydrophilic surface: 57.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02247622
NCID-ZINC01593280