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ENAMINE-ZINC00264211

 MMsINC code: MMs01227850
Type: Neutral
Formula: C16H21NO3
SMILES:   O=C1CCCCC1C(NC(OCC)=O)c1ccccc1
InChI:   InChI=1/C16H21NO3/c1-2-20-16(19)17-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18/h3-5,8-9,13,15H,2,6-7,10-11H2,1H3,(H,17,19)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.97239  SlogP: 3.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163739  Sterimol/B1: 3.43628  Sterimol/B2: 4.3744  Sterimol/B3: 5.0728
  Sterimol/B4: 5.44257  Sterimol/L: 13.4388 
 
 Surface and Volume Properties
  Accessible surface: 518.935  Positive charged surface: 351.388  Negative charged surface: 167.547  Volume: 275.125
  Hydrophobic surface: 425.403  Hydrophilic surface: 93.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.