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PUBCHEM-ZINC06412515

 MMsINC code: MMs03715685
Type: Ionized
Formula: C10H22NO5+
SMILES:   O1C(C[NH2+]C(CC)CO)C(O)C(O)C1CO
InChI:   InChI=1/C10H21NO5/c1-2-6(4-12)11-3-7-9(14)10(15)8(5-13)16-7/h6-15H,2-5H2,1H3/p+1/t6-,7+,8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.288 g/mol  logS: 0.65661  SlogP: -3.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123989  Sterimol/B1: 2.37465  Sterimol/B2: 3.30644  Sterimol/B3: 3.51085
  Sterimol/B4: 6.34522  Sterimol/L: 11.8097 
 
 Surface and Volume Properties
  Accessible surface: 453.498  Positive charged surface: 363.283  Negative charged surface: 90.2149  Volume: 230.5
  Hydrophobic surface: 258.319  Hydrophilic surface: 195.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03715684
PUBCHEM-ZINC06412515