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PUBCHEM-ZINC00237065

 MMsINC code: MMs02643439
Type: Neutral
Formula: C14H21NO
SMILES:   OC1CCN(CC1)Cc1cc(ccc1C)C
InChI:   InChI=1/C14H21NO/c1-11-3-4-12(2)13(9-11)10-15-7-5-14(16)6-8-15/h3-4,9,14,16H,5-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.55401  SlogP: 2.52654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141077  Sterimol/B1: 2.31311  Sterimol/B2: 3.42774  Sterimol/B3: 3.59084
  Sterimol/B4: 7.1497  Sterimol/L: 12.6017 
 
 Surface and Volume Properties
  Accessible surface: 458.229  Positive charged surface: 329.496  Negative charged surface: 128.733  Volume: 239.25
  Hydrophobic surface: 402.307  Hydrophilic surface: 55.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02643440
PUBCHEM-ZINC00237065