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PUBCHEM-ZINC05633151

 MMsINC code: MMs03330381
Type: Neutral
Formula: C13H21NO
SMILES:   O(CCNC)c1ccccc1CC(C)C
InChI:   InChI=1/C13H21NO/c1-11(2)10-12-6-4-5-7-13(12)15-9-8-14-3/h4-7,11,14H,8-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.90833  SlogP: 2.48327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977962  Sterimol/B1: 2.39662  Sterimol/B2: 3.78021  Sterimol/B3: 3.99583
  Sterimol/B4: 7.28982  Sterimol/L: 12.2833 
 
 Surface and Volume Properties
  Accessible surface: 466.126  Positive charged surface: 352.302  Negative charged surface: 113.824  Volume: 236.625
  Hydrophobic surface: 407.754  Hydrophilic surface: 58.372
 
 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


MMs03330382
PUBCHEM-ZINC05633151