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PUBCHEM-ZINC02005349

 MMsINC code: MMs02845736
Type: Neutral
Formula: C13H21NO
SMILES:   Oc1c(cc(cc1CN)CCC)CCC
InChI:   InChI=1/C13H21NO/c1-3-5-10-7-11(6-4-2)13(15)12(8-10)9-14/h7-8,15H,3-6,9,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -3.38312  SlogP: 3.02224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891802  Sterimol/B1: 2.64292  Sterimol/B2: 2.89932  Sterimol/B3: 3.30914
  Sterimol/B4: 8.29961  Sterimol/L: 13.0337 
 
 Surface and Volume Properties
  Accessible surface: 473.505  Positive charged surface: 359.079  Negative charged surface: 114.427  Volume: 232.375
  Hydrophobic surface: 325.634  Hydrophilic surface: 147.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02845737
PUBCHEM-ZINC02005349