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ENAMINE-ZINC04612863

 MMsINC code: MMs01550665
Type: Neutral
Formula: C14H21NO
SMILES:   OC(CN1CCCCCC1)c1ccccc1
InChI:   InChI=1/C14H21NO/c16-14(13-8-4-3-5-9-13)12-15-10-6-1-2-7-11-15/h3-5,8-9,14,16H,1-2,6-7,10-12H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.00971  SlogP: 2.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928005  Sterimol/B1: 3.17426  Sterimol/B2: 3.61589  Sterimol/B3: 3.99194
  Sterimol/B4: 4.02841  Sterimol/L: 14.44 
 
 Surface and Volume Properties
  Accessible surface: 456.869  Positive charged surface: 318.322  Negative charged surface: 138.547  Volume: 237.125
  Hydrophobic surface: 421.271  Hydrophilic surface: 35.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01550666
ENAMINE-ZINC04612863