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ENAMINE-ZINC02342205

 MMsINC code: MMs01250117
Type: Neutral
Formula: C15H19NO4
SMILES:   Oc1ccccc1NC(=O)CC1(CCCC1)CC(O)=O
InChI:   InChI=1/C15H19NO4/c17-12-6-2-1-5-11(12)16-13(18)9-15(10-14(19)20)7-3-4-8-15/h1-2,5-6,17H,3-4,7-10H2,(H,16,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=76.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -3.14531  SlogP: 2.7559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151037  Sterimol/B1: 2.389  Sterimol/B2: 4.72237  Sterimol/B3: 5.16389
  Sterimol/B4: 5.22836  Sterimol/L: 13.8963 
 
 Surface and Volume Properties
  Accessible surface: 501.008  Positive charged surface: 335.595  Negative charged surface: 165.414  Volume: 262.25
  Hydrophobic surface: 349.818  Hydrophilic surface: 151.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01250118
ENAMINE-ZINC02342205