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PUBCHEM-ZINC05472800

 MMsINC code: MMs03279427
Type: Neutral
Formula: C12H19NO5
SMILES:   O(C(=O)CNC(=O)C1CCCCC1C(O)=O)CC
InChI:   InChI=1/C12H19NO5/c1-2-18-10(14)7-13-11(15)8-5-3-4-6-9(8)12(16)17/h8-9H,2-7H2,1H3,(H,13,15)(H,16,17)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=22.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -1.59011  SlogP: 0.5567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0360549  Sterimol/B1: 2.8081  Sterimol/B2: 3.02493  Sterimol/B3: 4.74596
  Sterimol/B4: 5.13972  Sterimol/L: 15.8409 
 
 Surface and Volume Properties
  Accessible surface: 498.071  Positive charged surface: 359.999  Negative charged surface: 138.072  Volume: 242.125
  Hydrophobic surface: 318.933  Hydrophilic surface: 179.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03279428
PUBCHEM-ZINC05472800