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PUBCHEM-ZINC06032372

 MMsINC code: MMs03505087
Type: Neutral
Formula: C8H11NO5
SMILES:   O1C2(C)C1(C(OC)=O)C(=O)NC2(O)C
InChI:   InChI=1/C8H11NO5/c1-6-7(2,12)9-4(10)8(6,14-6)5(11)13-3/h12H,1-3H3,(H,9,10)/t6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.178 g/mol  logS: -1.11944  SlogP: -1.4746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113404  Sterimol/B1: 2.01852  Sterimol/B2: 3.37302  Sterimol/B3: 3.56466
  Sterimol/B4: 6.45244  Sterimol/L: 11.4584 
 
 Surface and Volume Properties
  Accessible surface: 375.15  Positive charged surface: 240.982  Negative charged surface: 134.168  Volume: 171.375
  Hydrophobic surface: 192.832  Hydrophilic surface: 182.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.