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PUBCHEM-ZINC06427755

 MMsINC code: MMs03726668
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccccc1CNCCCCC
InChI:   InChI=1/C13H21NO/c1-3-4-7-10-14-11-12-8-5-6-9-13(12)15-2/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.73518  SlogP: 3.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051831  Sterimol/B1: 2.88923  Sterimol/B2: 3.53033  Sterimol/B3: 4.64986
  Sterimol/B4: 4.91977  Sterimol/L: 15.7678 
 
 Surface and Volume Properties
  Accessible surface: 497.059  Positive charged surface: 387.507  Negative charged surface: 109.551  Volume: 236.75
  Hydrophobic surface: 451.936  Hydrophilic surface: 45.123
 
 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


MMs03726669
PUBCHEM-ZINC06427755