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PEPTECH-ZINC02562488

 MMsINC code: MMs02616674
Type: Ionized
Formula: C9H16NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)[O-])C
InChI:   InChI=1/C9H17NO4/c1-6(5-7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.28698  SlogP: 0.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112315  Sterimol/B1: 2.17849  Sterimol/B2: 3.23603  Sterimol/B3: 3.66864
  Sterimol/B4: 6.18098  Sterimol/L: 11.9077 
 
 Surface and Volume Properties
  Accessible surface: 426.932  Positive charged surface: 273.452  Negative charged surface: 153.481  Volume: 199.625
  Hydrophobic surface: 240.56  Hydrophilic surface: 186.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02616673
PEPTECH-ZINC02562488