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PUBCHEM-ZINC06411950

 MMsINC code: MMs03715145
Type: Ionized
Formula: C10H22NO5+
SMILES:   O1C(C[NH2+]C(CC)CO)C(O)C(O)C1OC
InChI:   InChI=1/C10H21NO5/c1-3-6(5-12)11-4-7-8(13)9(14)10(15-2)16-7/h6-14H,3-5H2,1-2H3/p+1/t6-,7+,8+,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.288 g/mol  logS: 0.4307  SlogP: -2.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159084  Sterimol/B1: 2.48233  Sterimol/B2: 4.86901  Sterimol/B3: 4.91512
  Sterimol/B4: 6.20525  Sterimol/L: 13.0509 
 
 Surface and Volume Properties
  Accessible surface: 484.061  Positive charged surface: 396.096  Negative charged surface: 87.9649  Volume: 231.25
  Hydrophobic surface: 305.592  Hydrophilic surface: 178.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs03715144
PUBCHEM-ZINC06411950