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PUBCHEM-ZINC02583169

 MMsINC code: MMs02904376
Type: Ionized
Formula: C13H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC1CCCC1)C(=O)[O-]
InChI:   InChI=1/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=23.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.322 g/mol  logS: -3.56567  SlogP: 1.2099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137684  Sterimol/B1: 2.49249  Sterimol/B2: 3.29574  Sterimol/B3: 3.99469
  Sterimol/B4: 7.78103  Sterimol/L: 12.8716 
 
 Surface and Volume Properties
  Accessible surface: 501.549  Positive charged surface: 346.97  Negative charged surface: 154.579  Volume: 256.75
  Hydrophobic surface: 340.677  Hydrophilic surface: 160.872
 
 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:


MMs02904375
PUBCHEM-ZINC02583169