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PUBCHEM-ZINC05441065

 MMsINC code: MMs03269812
Type: Neutral
Formula: C15H26N2O5
SMILES:   O1C(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)C1C(O)=O
InChI:   InChI=1/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.382 g/mol  logS: -3.34184  SlogP: 0.5316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0860661  Sterimol/B1: 3.81638  Sterimol/B2: 3.82501  Sterimol/B3: 4.68574
  Sterimol/B4: 5.68192  Sterimol/L: 16.2833 
 
 Surface and Volume Properties
  Accessible surface: 578.929  Positive charged surface: 387.047  Negative charged surface: 191.882  Volume: 311.625
  Hydrophobic surface: 338.706  Hydrophilic surface: 240.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03269813
PUBCHEM-ZINC05441065