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PUBCHEM-ZINC03652110

 MMsINC code: MMs03034357
Type: Neutral
Formula: C4H11NO3
SMILES:   OC(C(N)CO)CO
InChI:   InChI=1/C4H11NO3/c5-3(1-6)4(8)2-7/h3-4,6-8H,1-2,5H2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.136 g/mol  logS: 1.32572  SlogP: -2.3408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186686  Sterimol/B1: 2.56245  Sterimol/B2: 3.12297  Sterimol/B3: 3.27077
  Sterimol/B4: 4.10077  Sterimol/L: 10.3527 
 
 Surface and Volume Properties
  Accessible surface: 295.964  Positive charged surface: 232.818  Negative charged surface: 63.1464  Volume: 114.25
  Hydrophobic surface: 111.304  Hydrophilic surface: 184.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03034358
PUBCHEM-ZINC03652110