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PUBCHEM-ZINC03619107

 MMsINC code: MMs03023673
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccccc1CC(NC(C)C)C
InChI:   InChI=1/C13H21NO/c1-10(2)14-11(3)9-12-7-5-6-8-13(12)15-4/h5-8,10-11,14H,9H2,1-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.21886  SlogP: 2.62417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304495  Sterimol/B1: 2.4468  Sterimol/B2: 3.726  Sterimol/B3: 5.72619
  Sterimol/B4: 5.74307  Sterimol/L: 11.4527 
 
 Surface and Volume Properties
  Accessible surface: 447.586  Positive charged surface: 323.296  Negative charged surface: 124.29  Volume: 234.375
  Hydrophobic surface: 382.239  Hydrophilic surface: 65.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03023674
PUBCHEM-ZINC03619107