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PUBCHEM-ZINC05472782

 MMsINC code: MMs03279422
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+/m1/s1

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Potential Energy
Epot(MMFF94)=30.9506 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: 0.0732866  Sterimol/B1: 2.89097  Sterimol/B2: 4.05973  Sterimol/B3: 4.80745
  Sterimol/B4: 4.83136  Sterimol/L: 14.9041 
 
 Surface and Volume Properties
  Accessible surface: 486.603  Positive charged surface: 352.993  Negative charged surface: 133.61  Volume: 242.25
  Hydrophobic surface: 314.293  Hydrophilic surface: 172.31
 
 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


MMs03279423
PUBCHEM-ZINC05472782