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PUBCHEM-ZINC06184891

 MMsINC code: MMs03585882
Type: Neutral
Formula: C5H14N2O3
SMILES:   OC(C(N)C(N)CO)CO
InChI:   InChI=1/C5H14N2O3/c6-3(1-8)5(7)4(10)2-9/h3-5,8-10H,1-2,6-7H2/t3-,4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.178 g/mol  logS: 1.63436  SlogP: -3.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145955  Sterimol/B1: 2.7205  Sterimol/B2: 3.35083  Sterimol/B3: 3.65475
  Sterimol/B4: 4.13497  Sterimol/L: 11.5792 
 
 Surface and Volume Properties
  Accessible surface: 335.383  Positive charged surface: 258.612  Negative charged surface: 76.7716  Volume: 143.25
  Hydrophobic surface: 108.123  Hydrophilic surface: 227.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03585883
PUBCHEM-ZINC06184891