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ENAMINE-ZINC01504602

 MMsINC code: MMs01242065
Type: Neutral
Formula: C21H23NO6
SMILES:   o1c(ccc1C(OCC)=O)-c1c(onc1C)-c1cc(CCC)c(OC)cc1O
InChI:   InChI=1/C21H23NO6/c1-5-7-13-10-14(15(23)11-18(13)25-4)20-19(12(3)22-28-20)16-8-9-17(27-16)21(24)26-6-2/h8-11,23H,5-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=94.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -6.47483  SlogP: 4.75339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383311  Sterimol/B1: 2.22846  Sterimol/B2: 6.34378  Sterimol/B3: 7.03595
  Sterimol/B4: 8.41343  Sterimol/L: 12.9863 
 
 Surface and Volume Properties
  Accessible surface: 686.195  Positive charged surface: 467.104  Negative charged surface: 219.091  Volume: 366.875
  Hydrophobic surface: 515.855  Hydrophilic surface: 170.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.