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NCID-ZINC01698263

 MMsINC code: MMs02328593
Type: Neutral
Formula: C14H21NO
SMILES:   OCC(N1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C14H21NO/c16-12-14(15-9-5-2-6-10-15)11-13-7-3-1-4-8-13/h1,3-4,7-8,14,16H,2,5-6,9-12H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -1.86941  SlogP: 2.07587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214398  Sterimol/B1: 2.85103  Sterimol/B2: 3.65142  Sterimol/B3: 3.74362
  Sterimol/B4: 6.35493  Sterimol/L: 11.7709 
 
 Surface and Volume Properties
  Accessible surface: 445.479  Positive charged surface: 327.824  Negative charged surface: 117.655  Volume: 239.125
  Hydrophobic surface: 408.078  Hydrophilic surface: 37.401
 
 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


MMs02328594
NCID-ZINC01698263