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NCID-ZINC01571683

 MMsINC code: MMs02231693
Type: Ionized
Formula: C9H12O5-2
SMILES:   OC1CCC(CC1)(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H14O5/c10-6-1-3-9(4-2-6,8(13)14)5-7(11)12/h6,10H,1-5H2,(H,11,12)(H,13,14)/p-2/t6-,9+

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Potential Energy
Epot(MMFF94)=44.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.19 g/mol  logS: -0.36946  SlogP: -2.2024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243669  Sterimol/B1: 2.41394  Sterimol/B2: 3.13501  Sterimol/B3: 4.24855
  Sterimol/B4: 5.12378  Sterimol/L: 11.5406 
 
 Surface and Volume Properties
  Accessible surface: 361.605  Positive charged surface: 202.683  Negative charged surface: 158.921  Volume: 177.5
  Hydrophobic surface: 168.892  Hydrophilic surface: 192.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02231692
NCID-ZINC01571683