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ENAMINE-ZINC03500570

 MMsINC code: MMs01476614
Type: Neutral
Formula: C21H26N2O6
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O)C
InChI:   InChI=1/C21H26N2O6/c1-4-5-8-23-19(25)16-7-6-15(9-17(16)20(23)26)21(27)28-12-18(24)22-10-13(2)29-14(3)11-22/h6-7,9,13-14H,4-5,8,10-12H2,1-3H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -4.37314  SlogP: 1.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243987  Sterimol/B1: 2.17043  Sterimol/B2: 4.04687  Sterimol/B3: 4.38685
  Sterimol/B4: 4.90298  Sterimol/L: 23.2925 
 
 Surface and Volume Properties
  Accessible surface: 700.978  Positive charged surface: 466.04  Negative charged surface: 234.939  Volume: 380.5
  Hydrophobic surface: 474.243  Hydrophilic surface: 226.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.