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PUBCHEM-ZINC04828151

 MMsINC code: MMs03176378
Type: Neutral
Formula: C14H21NO
SMILES:   OC1CC(NCCc2ccccc2)CCC1
InChI:   InChI=1/C14H21NO/c16-14-8-4-7-13(11-14)15-10-9-12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11H2/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -1.94023  SlogP: 2.12217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637631  Sterimol/B1: 2.35282  Sterimol/B2: 3.78364  Sterimol/B3: 4.02778
  Sterimol/B4: 4.35238  Sterimol/L: 15.2952 
 
 Surface and Volume Properties
  Accessible surface: 480.826  Positive charged surface: 337.711  Negative charged surface: 143.115  Volume: 241
  Hydrophobic surface: 415.478  Hydrophilic surface: 65.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03176379
PUBCHEM-ZINC04828151