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NCID-ZINC01702631

 MMsINC code: MMs02331906
Type: Ionized
Formula: C9H16NO4-
SMILES:   O(CC)C(=O)NC(CCCC)C(=O)[O-]
InChI:   InChI=1/C9H17NO4/c1-3-5-6-7(8(11)12)10-9(13)14-4-2/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=0.653554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.98285  SlogP: 0.0412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800465  Sterimol/B1: 2.07264  Sterimol/B2: 3.01408  Sterimol/B3: 3.27726
  Sterimol/B4: 8.25601  Sterimol/L: 12.4698 
 
 Surface and Volume Properties
  Accessible surface: 441.217  Positive charged surface: 297.246  Negative charged surface: 143.971  Volume: 199.625
  Hydrophobic surface: 264.923  Hydrophilic surface: 176.294
 
 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:


MMs02331905
NCID-ZINC01702631