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NCID-ZINC02504585

 MMsINC code: MMs02380207
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1(N)CC(CC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=26.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.21579  SlogP: -0.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197134  Sterimol/B1: 2.50159  Sterimol/B2: 2.61923  Sterimol/B3: 4.16176
  Sterimol/B4: 4.71455  Sterimol/L: 11.3402 
 
 Surface and Volume Properties
  Accessible surface: 341.763  Positive charged surface: 221.969  Negative charged surface: 119.794  Volume: 151.375
  Hydrophobic surface: 118.994  Hydrophilic surface: 222.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02380208
NCID-ZINC02504585