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PUBCHEM-ZINC05907039

 MMsINC code: MMs03438985
Type: Neutral
Formula: C13H21NO
SMILES:   O(CC)c1ccccc1CNCC(C)C
InChI:   InChI=1/C13H21NO/c1-4-15-13-8-6-5-7-12(13)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.23372  SlogP: 3.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905067  Sterimol/B1: 2.33364  Sterimol/B2: 2.82564  Sterimol/B3: 3.84182
  Sterimol/B4: 8.64211  Sterimol/L: 13.2567 
 
 Surface and Volume Properties
  Accessible surface: 467.793  Positive charged surface: 332.884  Negative charged surface: 134.909  Volume: 234.75
  Hydrophobic surface: 396.754  Hydrophilic surface: 71.039
 
 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


MMs03438986
PUBCHEM-ZINC05907039