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NCID-ZINC04963855

 MMsINC code: MMs02420501
Type: Ionized
Formula: C11H14NO7-
SMILES:   O(C(=O)C)C1C(OC(=O)C)C(CC1C(=O)N)C(=O)[O-]
InChI:   InChI=1/C11H15NO7/c1-4(13)18-8-6(10(12)15)3-7(11(16)17)9(8)19-5(2)14/h6-9H,3H2,1-2H3,(H2,12,15)(H,16,17)/p-1/t6-,7+,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=9.67901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.233 g/mol  logS: -0.82002  SlogP: -2.2789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42417  Sterimol/B1: 3.03283  Sterimol/B2: 3.60707  Sterimol/B3: 5.51783
  Sterimol/B4: 6.52478  Sterimol/L: 12.1825 
 
 Surface and Volume Properties
  Accessible surface: 466.971  Positive charged surface: 271.134  Negative charged surface: 195.837  Volume: 232.375
  Hydrophobic surface: 231.751  Hydrophilic surface: 235.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02420500
NCID-ZINC04963855