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PUBCHEM-ZINC06145168

 MMsINC code: MMs03562400
Type: Ionized
Formula: C12H18NO5+
SMILES:   O=C1C(C2[NH+](C(CC2)C1C(OC)=O)C)C(OC)=O
InChI:   InChI=1/C12H17NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-9H,4-5H2,1-3H3/p+1/t6-,7+,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=7.28902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.278 g/mol  logS: -0.82591  SlogP: -1.8068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213916  Sterimol/B1: 2.35485  Sterimol/B2: 2.46226  Sterimol/B3: 5.46386
  Sterimol/B4: 7.6473  Sterimol/L: 12.1376 
 
 Surface and Volume Properties
  Accessible surface: 461.904  Positive charged surface: 370.818  Negative charged surface: 91.086  Volume: 236.875
  Hydrophobic surface: 351.681  Hydrophilic surface: 110.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03562399
PUBCHEM-ZINC06145168