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CHEMDIV-ZINC02466033

 MMsINC code: MMs00878304
Type: Neutral
Formula: C17H20N2O4
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NC(COC)C
InChI:   InChI=1/C17H20N2O4/c1-10(9-21-2)18-17(20)15-14-6-4-11-8-12(22-3)5-7-13(11)16(14)23-19-15/h5,7-8,10H,4,6,9H2,1-3H3,(H,18,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=87.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.77804  SlogP: 2.21344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253907  Sterimol/B1: 2.0722  Sterimol/B2: 3.19786  Sterimol/B3: 4.67372
  Sterimol/B4: 5.55996  Sterimol/L: 19.5064 
 
 Surface and Volume Properties
  Accessible surface: 577.023  Positive charged surface: 435.757  Negative charged surface: 141.265  Volume: 300.625
  Hydrophobic surface: 478.702  Hydrophilic surface: 98.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.