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NCID-ZINC02504585

 MMsINC code: MMs02380208
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1([NH3+])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)/p-1/t4-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=25.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.28072  SlogP: -3.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335006  Sterimol/B1: 2.30599  Sterimol/B2: 3.36855  Sterimol/B3: 3.87
  Sterimol/B4: 4.99169  Sterimol/L: 10.4865 
 
 Surface and Volume Properties
  Accessible surface: 328.537  Positive charged surface: 186.027  Negative charged surface: 142.51  Volume: 146.75
  Hydrophobic surface: 117.348  Hydrophilic surface: 211.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs02380207
NCID-ZINC02504585