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PUBCHEM-ZINC03593056

 MMsINC code: MMs03018152
Type: Neutral
Formula: C9H17NO4
SMILES:   OC1C(O)C2N(CC1O)CCCC2O
InChI:   InChI=1/C9H17NO4/c11-5-2-1-3-10-4-6(12)8(13)9(14)7(5)10/h5-9,11-14H,1-4H2/t5-,6+,7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: 0.62051  SlogP: -2.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181137  Sterimol/B1: 2.91436  Sterimol/B2: 2.94305  Sterimol/B3: 3.83171
  Sterimol/B4: 5.35304  Sterimol/L: 10.626 
 
 Surface and Volume Properties
  Accessible surface: 377.434  Positive charged surface: 308.209  Negative charged surface: 69.2251  Volume: 186.5
  Hydrophobic surface: 212.647  Hydrophilic surface: 164.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03018153
PUBCHEM-ZINC03593056