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PUBCHEM-ZINC05828733

 MMsINC code: MMs03404157
Type: Ionized
Formula: C9H16NO7-
SMILES:   O1C(CO)C(O)C(O)C(O)C1NCCC(=O)[O-]
InChI:   InChI=1/C9H17NO7/c11-3-4-6(14)7(15)8(16)9(17-4)10-2-1-5(12)13/h4,6-11,14-16H,1-3H2,(H,12,13)/p-1/t4-,6+,7+,8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=36.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.227 g/mol  logS: 1.14226  SlogP: -4.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124466  Sterimol/B1: 2.51435  Sterimol/B2: 4.06088  Sterimol/B3: 4.15587
  Sterimol/B4: 5.75407  Sterimol/L: 12.8018 
 
 Surface and Volume Properties
  Accessible surface: 433.715  Positive charged surface: 285.35  Negative charged surface: 148.365  Volume: 211.875
  Hydrophobic surface: 170.187  Hydrophilic surface: 263.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03404156
PUBCHEM-ZINC05828733