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ENAMINE-ZINC03470030

 MMsINC code: MMs01460966
Type: Neutral
Formula: C20H19NO7
SMILES:   o1c(ccc1COC(=O)c1cc(OCc2c(noc2C)C)ccc1)C(OC)=O
InChI:   InChI=1/C20H19NO7/c1-12-17(13(2)28-21-12)11-25-15-6-4-5-14(9-15)19(22)26-10-16-7-8-18(27-16)20(23)24-3/h4-9H,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=89.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.372 g/mol  logS: -4.91214  SlogP: 4.13984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042473  Sterimol/B1: 2.61405  Sterimol/B2: 4.06373  Sterimol/B3: 4.39055
  Sterimol/B4: 7.06287  Sterimol/L: 21.194 
 
 Surface and Volume Properties
  Accessible surface: 695.331  Positive charged surface: 413.899  Negative charged surface: 281.432  Volume: 349.5
  Hydrophobic surface: 558.297  Hydrophilic surface: 137.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.