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ENAMINE-ZINC02975030

 MMsINC code: MMs01288803
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CCOCCNC(C)C)c1ccccc1
InChI:   InChI=1/C13H21NO2/c1-12(2)14-8-9-15-10-11-16-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.99926  SlogP: 2.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949049  Sterimol/B1: 2.41674  Sterimol/B2: 3.27896  Sterimol/B3: 5.02181
  Sterimol/B4: 5.58942  Sterimol/L: 15.1418 
 
 Surface and Volume Properties
  Accessible surface: 521.886  Positive charged surface: 382.636  Negative charged surface: 139.25  Volume: 244.25
  Hydrophobic surface: 456.695  Hydrophilic surface: 65.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01288804
ENAMINE-ZINC02975030