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IBS-ZINC06759031

 MMsINC code: MMs01969139
Type: Ionized
Formula: C13H23N2O6+
SMILES:   O(CC)C(=O)N1CC[NH+](CC1)C(CC(OC)=O)C(OC)=O
InChI:   InChI=1/C13H22N2O6/c1-4-21-13(18)15-7-5-14(6-8-15)10(12(17)20-3)9-11(16)19-2/h10H,4-9H2,1-3H3/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=28.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.335 g/mol  logS: -0.78175  SlogP: -1.5519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126081  Sterimol/B1: 2.20713  Sterimol/B2: 5.30959  Sterimol/B3: 5.93117
  Sterimol/B4: 6.33053  Sterimol/L: 15.7112 
 
 Surface and Volume Properties
  Accessible surface: 567.532  Positive charged surface: 473.43  Negative charged surface: 94.1019  Volume: 288.625
  Hydrophobic surface: 441.422  Hydrophilic surface: 126.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01969138
IBS-ZINC06759031