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PUBCHEM-ZINC02585429

 MMsINC code: MMs02905002
Type: Neutral
Formula: C5H11NO3
SMILES:   OC1C(NCC1O)CO
InChI:   InChI=1/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 1.1013  SlogP: -2.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148262  Sterimol/B1: 2.23899  Sterimol/B2: 2.35095  Sterimol/B3: 3.23816
  Sterimol/B4: 5.17209  Sterimol/L: 10.0531 
 
 Surface and Volume Properties
  Accessible surface: 305.741  Positive charged surface: 250.74  Negative charged surface: 55.0016  Volume: 123.5
  Hydrophobic surface: 138.373  Hydrophilic surface: 167.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.