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PUBCHEM-ZINC05134194

 MMsINC code: MMs03209132
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1C2N(CC(O)C1)CCC2O
InChI:   InChI=1/C8H15NO3/c10-5-3-7(12)8-6(11)1-2-9(8)4-5/h5-8,10-12H,1-4H2/t5-,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: 0.41797  SlogP: -1.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213551  Sterimol/B1: 3.21185  Sterimol/B2: 3.24717  Sterimol/B3: 3.78295
  Sterimol/B4: 4.77189  Sterimol/L: 9.3901 
 
 Surface and Volume Properties
  Accessible surface: 350.475  Positive charged surface: 292.963  Negative charged surface: 57.512  Volume: 164
  Hydrophobic surface: 221.737  Hydrophilic surface: 128.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03209133
PUBCHEM-ZINC05134194